N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide

C24H23N3O3 — CID 20929069

IUPACN-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
SMILESCc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21
InChIInChI=1S/C24H23N3O3/c1-17-7-2-3-8-18(17)15-26-22(28)12-13-23(29)27-16-19-9-4-5-11-21(19)30-24-20(27)10-6-14-25-24/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyWKBBPUXDMZTKMT-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.13
Rot. Bonds5

About N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide

N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide (PubChem CID 20929069) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
PubChem CID20929069
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC NameN-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
SMILESCc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21
InChIInChI=1S/C24H23N3O3/c1-17-7-2-3-8-18(17)15-26-22(28)12-13-23(29)27-16-19-9-4-5-11-21(19)30-24-20(27)10-6-14-25-24/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyWKBBPUXDMZTKMT-UHFFFAOYSA-N
XLogP4.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
CID 20929064
N-(furan-2-ylmethyl)-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
CID 20929035
N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 20929105
3-(2,3-dihydroindol-1-yl)-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108945426
N-butan-2-yl-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 20929085
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 110071048
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 46279545
2-amino-N-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide
CID 56745164
N-[(2-methylphenyl)methyl]-3-(1,3-oxazol-4-yl)propanamide
CID 110678970
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110071059

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide (CID 20929069) is N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide is Cc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21.
What is the InChIKey of N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
The InChIKey is WKBBPUXDMZTKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17-7-2-3-8-18(17)15-26-22(28)12-13-23(29)27-16-19-9-4-5-11-21(19)30-24-20(27)10-6-14-25-24/h2-11,14H,12-13,15-16H2,1H3,(H,26,28).
What are the key properties of N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide has a molecular weight of 401.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide is sourced from PubChem (CID 20929069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).