methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C23H25NO5 — CID 122449511

IUPACmethyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](c1ccccc1)N(C(=O)[C@@H]1CCCCO1)C2
InChIInChI=1S/C23H25NO5/c1-27-23(26)17-10-11-18-14-24(22(25)20-9-5-6-12-28-20)19(15-29-21(18)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14-15H2,1H3/t19-,20+/m1/s1
InChIKeyBVMJTMKPORDHPU-UXHICEINSA-N
MW395.45 g/mol
LogP3.50
Rot. Bonds3

About methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 122449511) has the molecular formula C23H25NO5 and a molecular weight of 395.45 g/mol. Its IUPAC name is methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID122449511
Molecular FormulaC23H25NO5
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Namemethyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](c1ccccc1)N(C(=O)[C@@H]1CCCCO1)C2
InChIInChI=1S/C23H25NO5/c1-27-23(26)17-10-11-18-14-24(22(25)20-9-5-6-12-28-20)19(15-29-21(18)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14-15H2,1H3/t19-,20+/m1/s1
InChIKeyBVMJTMKPORDHPU-UXHICEINSA-N
XLogP3.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate with MolForge

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Related Compounds

methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439866
N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959
(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 159137681
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
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)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 146370536
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437648

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 122449511) is methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OC[C@H](c1ccccc1)N(C(=O)[C@@H]1CCCCO1)C2.
What is the InChIKey of methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is BVMJTMKPORDHPU-UXHICEINSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-23(26)17-10-11-18-14-24(22(25)20-9-5-6-12-28-20)19(15-29-21(18)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 122449511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).