(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H17N3O2S — CID 29127081

IUPAC(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc2nc(S[C@@H]3CCc4ccccc4NC3=O)[nH]c2c1
InChIInChI=1S/C18H17N3O2S/c1-23-12-7-8-14-15(10-12)21-18(20-14)24-16-9-6-11-4-2-3-5-13(11)19-17(16)22/h2-5,7-8,10,16H,6,9H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1
InChIKeyREXRVDKUUJIJTL-MRXNPFEDSA-N
MW339.42 g/mol
LogP3.62
Rot. Bonds3

About (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 29127081) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID29127081
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc2nc(S[C@@H]3CCc4ccccc4NC3=O)[nH]c2c1
InChIInChI=1S/C18H17N3O2S/c1-23-12-7-8-14-15(10-12)21-18(20-14)24-16-9-6-11-4-2-3-5-13(11)19-17(16)22/h2-5,7-8,10,16H,6,9H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1
InChIKeyREXRVDKUUJIJTL-MRXNPFEDSA-N
XLogP3.62
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42653197
3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652894
(3S)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781967
(3R)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781968
(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100702462
(3R)-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135902324
5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one
CID 42656177
(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29131182
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-amine
CID 55114980
6-methoxy-2-pyrrolidin-3-ylsulfanyl-1H-benzimidazole
CID 62328459

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 29127081) is (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc2nc(S[C@@H]3CCc4ccccc4NC3=O)[nH]c2c1.
What is the InChIKey of (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is REXRVDKUUJIJTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-23-12-7-8-14-15(10-12)21-18(20-14)24-16-9-6-11-4-2-3-5-13(11)19-17(16)22/h2-5,7-8,10,16H,6,9H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 339.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 29127081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).