N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

C25H23N3O3 — CID 3231126

IUPACN-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1
InChIInChI=1S/C25H23N3O3/c1-31-20-13-11-18(12-14-20)16-26-24(29)17-28-23-10-6-5-9-21(23)27-22(15-25(28)30)19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyATKPRVVNKGOOCH-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.87
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide (PubChem CID 3231126) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
PubChem CID3231126
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1
InChIInChI=1S/C25H23N3O3/c1-31-20-13-11-18(12-14-20)16-26-24(29)17-28-23-10-6-5-9-21(23)27-22(15-25(28)30)19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyATKPRVVNKGOOCH-UHFFFAOYSA-N
XLogP3.87
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide (CID 3231126) is N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide is COc1ccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
The InChIKey is ATKPRVVNKGOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-31-20-13-11-18(12-14-20)16-26-24(29)17-28-23-10-6-5-9-21(23)27-22(15-25(28)30)19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 3231126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).