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Chemical ID: 6187605
Chemical ID:
6187605
Name [?]:
2-[(4-chlorophenyl)methyl]-5-(morpholinocarbonylmethoxy)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
c1cc2c(c(c1)OCC(=O)N3CCOCC3)CCN(C2=O)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H23ClN2O4/c23-17-6-4-16(5-7-17)14-25-9-8-18-19(22(25)27)2-1-3-20(18)29-15-21(26)24-10-12-28-13-11-24/h1-7H,8-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,28,25,27,17,18,12,16,13,15,22,8,23,26,4,3,5,9,20,29,11,19,10,21,14,7/E:(4,5)(6,7)(10,11)(12,13)/rA:29nCCCCCCOCCONCCOCCCCNCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s4;s17;s18;s3s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61925 |
Area: | 631.409 |
Solvation: | -6.16598 |
Coulombic: | -49.9369 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.882 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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