(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole

C13H16N2 — CID 92978156

IUPAC(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
SMILESC[C@H]1CCCn2c(nc3ccccc32)C1
InChIInChI=1S/C13H16N2/c1-10-5-4-8-15-12-7-3-2-6-11(12)14-13(15)9-10/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeySHPGULKVVYVOPM-JTQLQIEISA-N
MW200.29 g/mol
LogP3.01
Rot. Bonds

About (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole

(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole (PubChem CID 92978156) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole.

Molecular Properties

Compound Name(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
PubChem CID92978156
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
SMILESC[C@H]1CCCn2c(nc3ccccc32)C1
InChIInChI=1S/C13H16N2/c1-10-5-4-8-15-12-7-3-2-6-11(12)14-13(15)9-10/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeySHPGULKVVYVOPM-JTQLQIEISA-N
XLogP3.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 93477443
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CID 91675306
4-chloro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole
CID 12515598
(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid
CID 94217380
12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 71112238
(1S)-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole
CID 97302978
N-(2-methylphenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
CID 50777138
9-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole
CID 15287247
1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane
CID 145225527
(3S)-3-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 138979401
3,10,17,24-tetrazapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(24),2,4,6,8,18,20,22-octaene-13,14-diol
CID 122388801
2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline
CID 29134829

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
The IUPAC name of (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole (CID 92978156) is (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole.
What is the SMILES notation for (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
The canonical SMILES for (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole is C[C@H]1CCCn2c(nc3ccccc32)C1.
What is the InChIKey of (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
The InChIKey is SHPGULKVVYVOPM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2/c1-10-5-4-8-15-12-7-3-2-6-11(12)14-13(15)9-10/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole?
(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole has a molecular weight of 200.29 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole is sourced from PubChem (CID 92978156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).