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

C25H25N3O5 — CID 20929064

IUPACN-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
SMILESCOc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1OC
InChIInChI=1S/C25H25N3O5/c1-31-21-11-5-8-17(24(21)32-2)15-27-22(29)12-13-23(30)28-16-18-7-3-4-10-20(18)33-25-19(28)9-6-14-26-25/h3-11,14H,12-13,15-16H2,1-2H3,(H,27,29)
InChIKeyCEKJCYTZIKRDND-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.83
Rot. Bonds7

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

N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide (PubChem CID 20929064) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
PubChem CID20929064
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
SMILESCOc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1OC
InChIInChI=1S/C25H25N3O5/c1-31-21-11-5-8-17(24(21)32-2)15-27-22(29)12-13-23(30)28-16-18-7-3-4-10-20(18)33-25-19(28)9-6-14-26-25/h3-11,14H,12-13,15-16H2,1-2H3,(H,27,29)
InChIKeyCEKJCYTZIKRDND-UHFFFAOYSA-N
XLogP3.83
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
CID 20929069
N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 20929105
N-(furan-2-ylmethyl)-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
CID 20929035
N-butan-2-yl-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 20929085
4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 46279545
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
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53365772
1-(2,3-dihydroindol-1-yl)-3-(2,3-dimethoxyphenyl)propan-1-one
CID 30271420
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86841971

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide (CID 20929064) is N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide is COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
The InChIKey is CEKJCYTZIKRDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-31-21-11-5-8-17(24(21)32-2)15-27-22(29)12-13-23(30)28-16-18-7-3-4-10-20(18)33-25-19(28)9-6-14-26-25/h3-11,14H,12-13,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide?
N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide has a molecular weight of 447.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide is sourced from PubChem (CID 20929064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).