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

C24H27Cl2N3 — CID 3077049

IUPAC3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESClc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1Cl
InChIInChI=1S/C24H27Cl2N3/c25-19-11-10-17(16-20(19)26)27-14-15-29-23-9-2-1-7-22(23)28-21-8-5-6-18(21)24(29)12-3-4-13-24/h1-2,7,9-11,16,18,27H,3-6,8,12-15H2
InChIKeyFQZHMRJHVMBJLA-UHFFFAOYSA-N
MW428.41 g/mol
LogP7.11
Rot. Bonds4

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

3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077049) has the molecular formula C24H27Cl2N3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077049
Molecular FormulaC24H27Cl2N3
Molecular Weight428.41 g/mol
Exact Mass427.16
IUPAC Name3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESClc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1Cl
InChIInChI=1S/C24H27Cl2N3/c25-19-11-10-17(16-20(19)26)27-14-15-29-23-9-2-1-7-22(23)28-21-8-5-6-18(21)24(29)12-3-4-13-24/h1-2,7,9-11,16,18,27H,3-6,8,12-15H2
InChIKeyFQZHMRJHVMBJLA-UHFFFAOYSA-N
XLogP7.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077049) is 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.
What is the SMILES notation for 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is Clc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is FQZHMRJHVMBJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3/c25-19-11-10-17(16-20(19)26)27-14-15-29-23-9-2-1-7-22(23)28-21-8-5-6-18(21)24(29)12-3-4-13-24/h1-2,7,9-11,16,18,27H,3-6,8,12-15H2.
What are the key properties of 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 428.41 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).