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

C22H19FN4O — CID 67617531

IUPAC3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one
SMILESCc1ccnc(N2C(=O)C(C)(N)N=C(c3ccccc3F)c3ccccc32)c1
InChIInChI=1S/C22H19FN4O/c1-14-11-12-25-19(13-14)27-18-10-6-4-8-16(18)20(26-22(2,24)21(27)28)15-7-3-5-9-17(15)23/h3-13H,24H2,1-2H3
InChIKeyNTHGPALWGAUUIH-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.72
Rot. Bonds2

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

3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one (PubChem CID 67617531) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one
PubChem CID67617531
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one
SMILESCc1ccnc(N2C(=O)C(C)(N)N=C(c3ccccc3F)c3ccccc32)c1
InChIInChI=1S/C22H19FN4O/c1-14-11-12-25-19(13-14)27-18-10-6-4-8-16(18)20(26-22(2,24)21(27)28)15-7-3-5-9-17(15)23/h3-13H,24H2,1-2H3
InChIKeyNTHGPALWGAUUIH-UHFFFAOYSA-N
XLogP3.72
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one (CID 67617531) is 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one is Cc1ccnc(N2C(=O)C(C)(N)N=C(c3ccccc3F)c3ccccc32)c1.
What is the InChIKey of 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one?
The InChIKey is NTHGPALWGAUUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-14-11-12-25-19(13-14)27-18-10-6-4-8-16(18)20(26-22(2,24)21(27)28)15-7-3-5-9-17(15)23/h3-13H,24H2,1-2H3.
What are the key properties of 3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one?
3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one has a molecular weight of 374.42 g/mol, XLogP of 3.72, 2 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)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67617531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).