N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide

C22H19N3O4 — CID 118557336

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C22H19N3O4/c1-25-18-11-5-6-12-19(18)28-14-17(22(25)27)24-21(26)16-10-7-13-20(23-16)29-15-8-3-2-4-9-15/h2-13,17H,14H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyAIHUZJNLSRHJLK-KRWDZBQOSA-N
MW389.41 g/mol
LogP3.03
Rot. Bonds4

About N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide (PubChem CID 118557336) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide
PubChem CID118557336
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C22H19N3O4/c1-25-18-11-5-6-12-19(18)28-14-17(22(25)27)24-21(26)16-10-7-13-20(23-16)29-15-8-3-2-4-9-15/h2-13,17H,14H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyAIHUZJNLSRHJLK-KRWDZBQOSA-N
XLogP3.03
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide (CID 118557336) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)n2)COc2ccccc21.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide?
The InChIKey is AIHUZJNLSRHJLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-25-18-11-5-6-12-19(18)28-14-17(22(25)27)24-21(26)16-10-7-13-20(23-16)29-15-8-3-2-4-9-15/h2-13,17H,14H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 118557336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).