(2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one

C15H14ClNO3 — CID 95051190

IUPAC(2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESC[C@@H]1Oc2ccc(Cl)cc2CN(Cc2ccco2)C1=O
InChIInChI=1S/C15H14ClNO3/c1-10-15(18)17(9-13-3-2-6-19-13)8-11-7-12(16)4-5-14(11)20-10/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyIULGDQLXRKEMLQ-JTQLQIEISA-N
MW291.73 g/mol
LogP3.24
Rot. Bonds2

About (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one

(2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one (PubChem CID 95051190) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name(2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
PubChem CID95051190
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name(2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESC[C@@H]1Oc2ccc(Cl)cc2CN(Cc2ccco2)C1=O
InChIInChI=1S/C15H14ClNO3/c1-10-15(18)17(9-13-3-2-6-19-13)8-11-7-12(16)4-5-14(11)20-10/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyIULGDQLXRKEMLQ-JTQLQIEISA-N
XLogP3.24
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
CID 53152570
4-(furan-2-ylmethyl)-2,9,10-trimethyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
CID 16668039
1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121874
7-bromo-4-[(2,4-difluorophenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one
CID 71793866
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one
CID 141101704
7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one
CID 141101702
3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
CID 93124717
3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121318
(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93120399

Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one (CID 95051190) is (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one is C[C@@H]1Oc2ccc(Cl)cc2CN(Cc2ccco2)C1=O.
What is the InChIKey of (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The InChIKey is IULGDQLXRKEMLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-10-15(18)17(9-13-3-2-6-19-13)8-11-7-12(16)4-5-14(11)20-10/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
(2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one has a molecular weight of 291.73 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 95051190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).