(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile

C27H20ClN5O3 — CID 170082071

IUPAC(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
SMILESN#C[C@@H]1CC[C@]2(C1)Nc1c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c13)NC2=O
InChIInChI=1S/C27H20ClN5O3/c28-20-10-17(36-16-4-2-1-3-5-16)6-7-18(20)24(34)19-13-30-25-22(19)23-21(14-31-25)32-26(35)27(33-23)9-8-15(11-27)12-29/h1-7,10,13-15,33H,8-9,11H2,(H,30,31)(H,32,35)/t15-,27-/m1/s1
InChIKeyGHAUYBOALRXAME-YVORESIASA-N
MW497.94 g/mol
LogP5.67
Rot. Bonds4

About (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile

(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile (PubChem CID 170082071) has the molecular formula C27H20ClN5O3 and a molecular weight of 497.94 g/mol. Its IUPAC name is (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile.

Molecular Properties

Compound Name(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
PubChem CID170082071
Molecular FormulaC27H20ClN5O3
Molecular Weight497.94 g/mol
Exact Mass497.13
IUPAC Name(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
SMILESN#C[C@@H]1CC[C@]2(C1)Nc1c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c13)NC2=O
InChIInChI=1S/C27H20ClN5O3/c28-20-10-17(36-16-4-2-1-3-5-16)6-7-18(20)24(34)19-13-30-25-22(19)23-21(14-31-25)32-26(35)27(33-23)9-8-15(11-27)12-29/h1-7,10,13-15,33H,8-9,11H2,(H,30,31)(H,32,35)/t15-,27-/m1/s1
InChIKeyGHAUYBOALRXAME-YVORESIASA-N
XLogP5.67
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile?
The IUPAC name of (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile (CID 170082071) is (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile.
What is the SMILES notation for (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile?
The canonical SMILES for (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile is N#C[C@@H]1CC[C@]2(C1)Nc1c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c13)NC2=O.
What is the InChIKey of (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile?
The InChIKey is GHAUYBOALRXAME-YVORESIASA-N. The full InChI is InChI=1S/C27H20ClN5O3/c28-20-10-17(36-16-4-2-1-3-5-16)6-7-18(20)24(34)19-13-30-25-22(19)23-21(14-31-25)32-26(35)27(33-23)9-8-15(11-27)12-29/h1-7,10,13-15,33H,8-9,11H2,(H,30,31)(H,32,35)/t15-,27-/m1/s1.
What are the key properties of (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile?
(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile has a molecular weight of 497.94 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile is sourced from PubChem (CID 170082071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).