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

C24H28ClN3 — CID 3077048

IUPAC3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESClc1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1
InChIInChI=1S/C24H28ClN3/c25-18-7-5-8-19(17-18)26-15-16-28-23-12-2-1-10-22(23)27-21-11-6-9-20(21)24(28)13-3-4-14-24/h1-2,5,7-8,10,12,17,20,26H,3-4,6,9,11,13-16H2
InChIKeyREBXFLFYJFWUAT-UHFFFAOYSA-N
MW393.96 g/mol
LogP6.46
Rot. Bonds4

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

3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077048) has the molecular formula C24H28ClN3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077048
Molecular FormulaC24H28ClN3
Molecular Weight393.96 g/mol
Exact Mass393.20
IUPAC Name3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESClc1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1
InChIInChI=1S/C24H28ClN3/c25-18-7-5-8-19(17-18)26-15-16-28-23-12-2-1-10-22(23)27-21-11-6-9-20(21)24(28)13-3-4-14-24/h1-2,5,7-8,10,12,17,20,26H,3-4,6,9,11,13-16H2
InChIKeyREBXFLFYJFWUAT-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077048) is 3-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 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is Clc1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1.
What is the InChIKey of 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is REBXFLFYJFWUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3/c25-18-7-5-8-19(17-18)26-15-16-28-23-12-2-1-10-22(23)27-21-11-6-9-20(21)24(28)13-3-4-14-24/h1-2,5,7-8,10,12,17,20,26H,3-4,6,9,11,13-16H2.
What are the key properties of 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
3-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 3-chloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).