3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C21H16F2N4O2 — CID 122634604

IUPAC3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1[nH]c(=O)c(F)c(NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F
InChIInChI=1S/C21H16F2N4O2/c1-11-15(22)18(16(23)20(28)24-11)27-19-21(29)25-14-10-6-5-9-13(14)17(26-19)12-7-3-2-4-8-12/h2-10,19H,1H3,(H,25,29)(H2,24,27,28)
InChIKeyNMTJZOUCLUWJEV-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.19
Rot. Bonds3

About 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 122634604) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID122634604
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1[nH]c(=O)c(F)c(NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F
InChIInChI=1S/C21H16F2N4O2/c1-11-15(22)18(16(23)20(28)24-11)27-19-21(29)25-14-10-6-5-9-13(14)17(26-19)12-7-3-2-4-8-12/h2-10,19H,1H3,(H,25,29)(H2,24,27,28)
InChIKeyNMTJZOUCLUWJEV-UHFFFAOYSA-N
XLogP3.19
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

L 365260
CID 5311201
Bms-986115
CID 73388393
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
Bms 906024
CID 66550890
RO-05-2921
CID 76175
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
Compound E
CID 11306390
5-Phenyl-1-(piperidin-4-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 13336285
1,3-Dihydro-5-phenyl-7-(trifluoromethyl)-2H-1,4-benzodiazepin-2-one
CID 16795
7-Acetamidonitrazepam
CID 96190
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
CID 104929
CID 104929

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 122634604) is 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1[nH]c(=O)c(F)c(NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.
What is the InChIKey of 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is NMTJZOUCLUWJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-11-15(22)18(16(23)20(28)24-11)27-19-21(29)25-14-10-6-5-9-13(14)17(26-19)12-7-3-2-4-8-12/h2-10,19H,1H3,(H,25,29)(H2,24,27,28).
What are the key properties of 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 394.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-2-methyl-6-oxo-1H-pyridin-4-yl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 122634604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).