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Chemical ID: 6572247
Chemical ID:
6572247
Name [?]:
N-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoylmethyl]-1,4-diazepan-1-yl]-acetamide
SMILES [?]:
c1cc(ccc1NC(=O)CN2CCCN(CC2)CC(=O)Nc3ccc(cc3)F)F
InChi [?]:
InChI=1/C21H24F2N4O2/c22-16-2-6-18(7-3-16)24-20(28)14-26-10-1-11-27(13-12-26)15-21(29)25-19-8-4-17(23)5-9-19/h2-9H,1,10-15H2,(H,24,28)(H,25,29)
InChi Info:
AuxInfo=1/1/N:13,2,4,24,26,1,5,23,27,12,14,17,16,10,18,3,25,6,22,8,19,29,28,7,21,11,15,9,20/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/gE:(1,2)/rA:29cCCCCCCNCOCNCCCNCCCCONCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s11s16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24F2N4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.96792 |
Area: | 611.237 |
Solvation: | -6.313 |
Coulombic: | -56.8886 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.438 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.86 |
LogP (Chemaxon): | 2.45 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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