3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide

C21H21ClN4O2 — CID 135325180

IUPAC3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide
SMILESO=C1Nc2cc(Cl)ccc2CC[C@@H]1NC(=O)N1C=CN(Cc2ccccc2)C1
InChIInChI=1S/C21H21ClN4O2/c22-17-8-6-16-7-9-18(20(27)23-19(16)12-17)24-21(28)26-11-10-25(14-26)13-15-4-2-1-3-5-15/h1-6,8,10-12,18H,7,9,13-14H2,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyXSUYXLNHWPNGNR-SFHVURJKSA-N
MW396.88 g/mol
LogP3.55
Rot. Bonds3

About 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide

3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide (PubChem CID 135325180) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide
PubChem CID135325180
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide
SMILESO=C1Nc2cc(Cl)ccc2CC[C@@H]1NC(=O)N1C=CN(Cc2ccccc2)C1
InChIInChI=1S/C21H21ClN4O2/c22-17-8-6-16-7-9-18(20(27)23-19(16)12-17)24-21(28)26-11-10-25(14-26)13-15-4-2-1-3-5-15/h1-6,8,10-12,18H,7,9,13-14H2,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyXSUYXLNHWPNGNR-SFHVURJKSA-N
XLogP3.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide (CID 135325180) is 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide is O=C1Nc2cc(Cl)ccc2CC[C@@H]1NC(=O)N1C=CN(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide?
The InChIKey is XSUYXLNHWPNGNR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-8-6-16-7-9-18(20(27)23-19(16)12-17)24-21(28)26-11-10-25(14-26)13-15-4-2-1-3-5-15/h1-6,8,10-12,18H,7,9,13-14H2,(H,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide?
3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-2H-imidazole-1-carboxamide is sourced from PubChem (CID 135325180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).