methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate

C23H23NO5 — CID 138570554

IUPACmethyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(c1ccccc1)=CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C23H23NO5/c1-27-23(26)18-7-8-19-14-24(22(25)17-9-11-28-12-10-17)15-21(29-20(19)13-18)16-5-3-2-4-6-16/h2-8,13,15,17H,9-12,14H2,1H3
InChIKeyUSKRFUDOVABICS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.62
Rot. Bonds3

About methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate

methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate (PubChem CID 138570554) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate
PubChem CID138570554
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(c1ccccc1)=CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C23H23NO5/c1-27-23(26)18-7-8-19-14-24(22(25)17-9-11-28-12-10-17)15-21(29-20(19)13-18)16-5-3-2-4-6-16/h2-8,13,15,17H,9-12,14H2,1H3
InChIKeyUSKRFUDOVABICS-UHFFFAOYSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
methyl (3S)-4-[(2S)-oxane-2-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122449511
methyl 9-(oxan-4-yl)carbazole-3-carboxylate
CID 59626411
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466637
methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 146370536
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate
CID 138570909
methyl 4-(oxane-3-carbonyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate
CID 138570906
oxan-4-yl-(4-phenylphenyl)methanone
CID 62905640
8-N-hydroxy-2-N,2-N-dimethyl-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-2,8-dicarboxamide
CID 122440241

Frequently Asked Questions

What is the IUPAC name of methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate (CID 138570554) is methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OC(c1ccccc1)=CN(C(=O)C1CCOCC1)C2.
What is the InChIKey of methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is USKRFUDOVABICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-27-23(26)18-7-8-19-14-24(22(25)17-9-11-28-12-10-17)15-21(29-20(19)13-18)16-5-3-2-4-6-16/h2-8,13,15,17H,9-12,14H2,1H3.
What are the key properties of methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate?
methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(oxane-4-carbonyl)-2-phenyl-5H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 138570554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).