(1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

C18H27N3 — CID 56892216

IUPAC(1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1ccccc1N1CCCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C18H27N3/c1-14-5-2-3-6-18(14)21-8-4-7-20(9-10-21)13-17-15-11-19-12-16(15)17/h2-3,5-6,15-17,19H,4,7-13H2,1H3/t15-,16+,17?
InChIKeySRAXSYTWOAFOMR-SJPCQFCGSA-N
MW285.43 g/mol
LogP1.97
Rot. Bonds3

About (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 56892216) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID56892216
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name(1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1ccccc1N1CCCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C18H27N3/c1-14-5-2-3-6-18(14)21-8-4-7-20(9-10-21)13-17-15-11-19-12-16(15)17/h2-3,5-6,15-17,19H,4,7-13H2,1H3/t15-,16+,17?
InChIKeySRAXSYTWOAFOMR-SJPCQFCGSA-N
XLogP1.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

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CID 176582976
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1-(2,3-dimethylphenyl)-4-(piperidin-3-ylmethyl)piperazine
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2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42859076
1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
CID 1377218
(1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
CID 154894846
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695
1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-amine
CID 102550761
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine;dihydrobromide
CID 142643740
[4-(2-methylphenyl)piperazin-1-yl]-(4-methylpyrrolidin-3-yl)methanone
CID 63716005

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (CID 56892216) is (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is Cc1ccccc1N1CCCN(CC2[C@H]3CNC[C@@H]23)CC1.
What is the InChIKey of (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SRAXSYTWOAFOMR-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H27N3/c1-14-5-2-3-6-18(14)21-8-4-7-20(9-10-21)13-17-15-11-19-12-16(15)17/h2-3,5-6,15-17,19H,4,7-13H2,1H3/t15-,16+,17?.
What are the key properties of (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 285.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 56892216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).