4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

C24H28ClN3 — CID 3077047

IUPAC4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESClc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C24H28ClN3/c25-18-10-12-19(13-11-18)26-16-17-28-23-9-2-1-7-22(23)27-21-8-5-6-20(21)24(28)14-3-4-15-24/h1-2,7,9-13,20,26H,3-6,8,14-17H2
InChIKeyQVAWPGPIIWDLGB-UHFFFAOYSA-N
MW393.96 g/mol
LogP6.46
Rot. Bonds4

About 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077047) has the molecular formula C24H28ClN3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077047
Molecular FormulaC24H28ClN3
Molecular Weight393.96 g/mol
Exact Mass393.20
IUPAC Name4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESClc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C24H28ClN3/c25-18-10-12-19(13-11-18)26-16-17-28-23-9-2-1-7-22(23)27-21-8-5-6-20(21)24(28)14-3-4-15-24/h1-2,7,9-13,20,26H,3-6,8,14-17H2
InChIKeyQVAWPGPIIWDLGB-UHFFFAOYSA-N
XLogP6.46
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-phenyl-
CID 3077042
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(2-methylphenyl)-
CID 3077043
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(3-methylphenyl)-
CID 3077044
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(4-methylphenyl)-
CID 3077045
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(3-chlorophenyl)-
CID 3077048
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(3,4-dichlorophenyl)-
CID 3077049
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(2-chloro-4-nitrophenyl)-
CID 3077052
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(4-(1-methylethyl)phenyl)-
CID 3077057
3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine
CID 70997564
7-chloro-2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 11067572
(10R,14R)-5-chloro-10,14-dimethyl-2,9-diazatricyclo[8.5.1.03,8]hexadeca-1,3(8),4,6-tetraene
CID 15765848
2-Chloro-5-methyl-11-(4-piperidyl)-5H-dibenzo[b,e][1,4]diazepine
CID 21414391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077047) is 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is Clc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1.
What is the InChIKey of 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is QVAWPGPIIWDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3/c25-18-10-12-19(13-11-18)26-16-17-28-23-9-2-1-7-22(23)27-21-8-5-6-20(21)24(28)14-3-4-15-24/h1-2,7,9-13,20,26H,3-6,8,14-17H2.
What are the key properties of 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 393.96 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).