N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide

C23H21N3O4 — CID 53300132

IUPACN-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)25-23(28)22-19-6-2-3-7-20(19)30-15-21(27)26(22)14-16-5-4-12-24-13-16/h2-13,22H,14-15H2,1H3,(H,25,28)
InChIKeyMVUVDWCGZFBSAG-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.19
Rot. Bonds5

About N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide

N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300132) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300132
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC NameN-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)25-23(28)22-19-6-2-3-7-20(19)30-15-21(27)26(22)14-16-5-4-12-24-13-16/h2-13,22H,14-15H2,1H3,(H,25,28)
InChIKeyMVUVDWCGZFBSAG-UHFFFAOYSA-N
XLogP3.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 53300132) is N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is MVUVDWCGZFBSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)25-23(28)22-19-6-2-3-7-20(19)30-15-21(27)26(22)14-16-5-4-12-24-13-16/h2-13,22H,14-15H2,1H3,(H,25,28).
What are the key properties of N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).