3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one

C22H19FN4O — CID 19081154

IUPAC3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1cccnc1CN1C(=O)C(N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C22H19FN4O/c1-14-7-6-12-25-18(14)13-27-19-11-5-3-9-16(19)20(26-21(24)22(27)28)15-8-2-4-10-17(15)23/h2-12,21H,13,24H2,1H3
InChIKeyJJNDZAWWGHVEPG-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.20
Rot. Bonds3

About 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one

3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 19081154) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID19081154
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1cccnc1CN1C(=O)C(N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C22H19FN4O/c1-14-7-6-12-25-18(14)13-27-19-11-5-3-9-16(19)20(26-21(24)22(27)28)15-8-2-4-10-17(15)23/h2-12,21H,13,24H2,1H3
InChIKeyJJNDZAWWGHVEPG-UHFFFAOYSA-N
XLogP3.20
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67617489
3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210
(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 54117531
3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67616224
1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19081149
2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081206
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one
CID 4681861
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 139681953
5-chloro-1-[(3-methyl-2-pyridinyl)methyl]indole-2,3-dione
CID 115886887

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 19081154) is 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one is Cc1cccnc1CN1C(=O)C(N)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is JJNDZAWWGHVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-14-7-6-12-25-18(14)13-27-19-11-5-3-9-16(19)20(26-21(24)22(27)28)15-8-2-4-10-17(15)23/h2-12,21H,13,24H2,1H3.
What are the key properties of 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one?
3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 374.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 19081154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).