(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C18H17NO4 — CID 122439866

IUPAC(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC(=O)N1Cc2ccc(C(=O)O)cc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO4/c1-12(20)19-10-15-8-7-14(18(21)22)9-17(15)23-11-16(19)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyOQIHIYMKVMFNRM-MRXNPFEDSA-N
MW311.34 g/mol
LogP2.87
Rot. Bonds2

About (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122439866) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122439866
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC(=O)N1Cc2ccc(C(=O)O)cc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO4/c1-12(20)19-10-15-8-7-14(18(21)22)9-17(15)23-11-16(19)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyOQIHIYMKVMFNRM-MRXNPFEDSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440366
8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437745
(3S)-8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437741
(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437648
3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
CID 122438236
3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439455
N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439485
(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439482
methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122449511
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 159137681
N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122439866) is (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is CC(=O)N1Cc2ccc(C(=O)O)cc2OC[C@@H]1c1ccccc1.
What is the InChIKey of (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is OQIHIYMKVMFNRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12(20)19-10-15-8-7-14(18(21)22)9-17(15)23-11-16(19)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122439866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).