1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

C20H23ClN2 — CID 58495393

IUPAC1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESClc1c2c(cc3c1N(Cc1ccccc1)CCC3)CCNCC2
InChIInChI=1S/C20H23ClN2/c21-19-18-9-11-22-10-8-16(18)13-17-7-4-12-23(20(17)19)14-15-5-2-1-3-6-15/h1-3,5-6,13,22H,4,7-12,14H2
InChIKeyYAVBBOHJXPPTJP-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.98
Rot. Bonds2

About 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (PubChem CID 58495393) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.

Molecular Properties

Compound Name1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
PubChem CID58495393
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESClc1c2c(cc3c1N(Cc1ccccc1)CCC3)CCNCC2
InChIInChI=1S/C20H23ClN2/c21-19-18-9-11-22-10-8-16(18)13-17-7-4-12-23(20(17)19)14-15-5-2-1-3-6-15/h1-3,5-6,13,22H,4,7-12,14H2
InChIKeyYAVBBOHJXPPTJP-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine with MolForge

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Related Compounds

11-chloro-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine
CID 58494621
1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one
CID 71202932
(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 158275745
1,11-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 58494720
1-benzyl-7-prop-1-en-2-yl-3,4-dihydro-2H-quinoline
CID 46894465
1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one
CID 155692023
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid
CID 58307054
azane;1-benzylpiperazine
CID 174866973
1-benzylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]
CID 82626814
9-benzyl-3,9-diazaspiro[5.6]dodecan-10-one;hydrochloride
CID 146064547
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-4-phenylpiperazine
CID 3050207
1-benzyl-7-methyl-2,3-dihydroindole
CID 11020518

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The IUPAC name of 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (CID 58495393) is 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.
What is the SMILES notation for 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The canonical SMILES for 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is Clc1c2c(cc3c1N(Cc1ccccc1)CCC3)CCNCC2.
What is the InChIKey of 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The InChIKey is YAVBBOHJXPPTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2/c21-19-18-9-11-22-10-8-16(18)13-17-7-4-12-23(20(17)19)14-15-5-2-1-3-6-15/h1-3,5-6,13,22H,4,7-12,14H2.
What are the key properties of 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine has a molecular weight of 326.87 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is sourced from PubChem (CID 58495393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).