6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine

C16H23ClN2 — CID 150017588

IUPAC6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine
SMILESClc1ccccc1CC1CCCN2NCCCCC12
InChIInChI=1S/C16H23ClN2/c17-15-8-2-1-6-13(15)12-14-7-5-11-19-16(14)9-3-4-10-18-19/h1-2,6,8,14,16,18H,3-5,7,9-12H2
InChIKeyDEOVQWOOCZFRHJ-UHFFFAOYSA-N
MW278.83 g/mol
LogP3.65
Rot. Bonds2

About 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine

6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine (PubChem CID 150017588) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine
PubChem CID150017588
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine
SMILESClc1ccccc1CC1CCCN2NCCCCC12
InChIInChI=1S/C16H23ClN2/c17-15-8-2-1-6-13(15)12-14-7-5-11-19-16(14)9-3-4-10-18-19/h1-2,6,8,14,16,18H,3-5,7,9-12H2
InChIKeyDEOVQWOOCZFRHJ-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine with MolForge

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Related Compounds

2-[(2-chlorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 81008869
1-chloro-2-(cyclohexylmethyl)benzene
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CID 81023868
2-[(2-chlorophenyl)methyl]-1-methylpyrrolidine
CID 23452576
2-[(2-chlorophenyl)methyl]azetidine
CID 84658268
N-[[2-[(2-chlorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 81027303
N-[[2-[(2-chlorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-2-amine
CID 81027285
2-[[(2-chlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64926908
2-[(2,3-dichlorophenyl)methyl]cyclopentan-1-amine
CID 107307055
2-[(2-chlorophenyl)methyl]-4-phenylcyclohexan-1-ol
CID 63459055
(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 53304968
1-[(2-bromocyclopentyl)methyl]-2,3-dichlorobenzene
CID 107309484

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine (CID 150017588) is 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine is Clc1ccccc1CC1CCCN2NCCCCC12.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine?
The InChIKey is DEOVQWOOCZFRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c17-15-8-2-1-6-13(15)12-14-7-5-11-19-16(14)9-3-4-10-18-19/h1-2,6,8,14,16,18H,3-5,7,9-12H2.
What are the key properties of 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine?
6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine has a molecular weight of 278.83 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-1,2,3,4,5,5a,6,7,8,9-decahydropyrido[1,2-b]diazepine is sourced from PubChem (CID 150017588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).