2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

C18H18N2O4 — CID 142799613

IUPAC2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCOc1cccc(C(=O)C2CNCc3ccc(C(N)=O)cc3O2)c1
InChIInChI=1S/C18H18N2O4/c1-23-14-4-2-3-11(7-14)17(21)16-10-20-9-13-6-5-12(18(19)22)8-15(13)24-16/h2-8,16,20H,9-10H2,1H3,(H2,19,22)
InChIKeyVJYCITDBXSGICF-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.53
Rot. Bonds4

About 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (PubChem CID 142799613) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
PubChem CID142799613
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCOc1cccc(C(=O)C2CNCc3ccc(C(N)=O)cc3O2)c1
InChIInChI=1S/C18H18N2O4/c1-23-14-4-2-3-11(7-14)17(21)16-10-20-9-13-6-5-12(18(19)22)8-15(13)24-16/h2-8,16,20H,9-10H2,1H3,(H2,19,22)
InChIKeyVJYCITDBXSGICF-UHFFFAOYSA-N
XLogP1.53
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 122440237
2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 142799591
2,3-dihydro-1H-isoindol-5-yl-(3-methoxyphenyl)methanone
CID 116612991
5-(3-methoxybenzoyl)oxolan-2-one
CID 82127589
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
3-methoxy-N-(6-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzamide
CID 82585016
(2R)-2-(3-methoxybenzoyl)-2,3-dihydropyran-4-one
CID 177394421
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884
(3-methoxyphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297098
4-chloro-3-[(3-methoxybenzoyl)amino]benzamide
CID 50875837

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (CID 142799613) is 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is COc1cccc(C(=O)C2CNCc3ccc(C(N)=O)cc3O2)c1.
What is the InChIKey of 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The InChIKey is VJYCITDBXSGICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-14-4-2-3-11(7-14)17(21)16-10-20-9-13-6-5-12(18(19)22)8-15(13)24-16/h2-8,16,20H,9-10H2,1H3,(H2,19,22).
What are the key properties of 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142799613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).