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Chemical ID: 6187447
Chemical ID:
6187447
Name [?]:
5-(azepan-1-ylcarbonylmethoxy)-2-ethyl-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCN1CCc2c(cccc2OCC(=O)N3CCCCCC3)C1=O
InChi [?]:
InChI=1/C19H26N2O3/c1-2-20-13-10-15-16(19(20)23)8-7-9-17(15)24-14-18(22)21-11-5-3-4-6-12-21/h7-9H,2-6,10-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,20,18,21,9,8,10,5,17,22,4,13,6,7,11,14,23,3,16,15,24,12/E:(3,4)(5,6)(11,12)/rA:24nCCNCCCCCCCCOCCONCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;d14;s14;s16;s17;s18;s19;s20;s16s21;s3s7;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00073 |
Area: | 531.964 |
Solvation: | -4.29837 |
Coulombic: | -41.1305 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.29 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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