3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

C23H18FN5O — CID 67616224

IUPAC3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2F)c2ccccc2N(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C23H18FN5O/c24-16-9-3-1-7-14(16)21-15-8-2-6-12-19(15)29(23(30)22(25)28-21)13-20-26-17-10-4-5-11-18(17)27-20/h1-12,22H,13,25H2,(H,26,27)
InChIKeyYIQGQFOKYJKBJK-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.37
Rot. Bonds3

About 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 67616224) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID67616224
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2F)c2ccccc2N(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C23H18FN5O/c24-16-9-3-1-7-14(16)21-15-8-2-6-12-19(15)29(23(30)22(25)28-21)13-20-26-17-10-4-5-11-18(17)27-20/h1-12,22H,13,25H2,(H,26,27)
InChIKeyYIQGQFOKYJKBJK-UHFFFAOYSA-N
XLogP3.37
TPSA87.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210
3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 19081154
(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67617489
2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392748
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081206
N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 57010480
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135256
2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67616839
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (CID 67616224) is 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2F)c2ccccc2N(Cc2nc3ccccc3[nH]2)C1=O.
What is the InChIKey of 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is YIQGQFOKYJKBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-16-9-3-1-7-14(16)21-15-8-2-6-12-19(15)29(23(30)22(25)28-21)13-20-26-17-10-4-5-11-18(17)27-20/h1-12,22H,13,25H2,(H,26,27).
What are the key properties of 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 399.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67616224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).