3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine

C21H16FN3 — CID 132967652

IUPAC3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine
SMILESFC1C(Nc2ccccc2)=Nc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C21H16FN3/c22-19-20(15-9-3-1-4-10-15)24-17-13-7-8-14-18(17)25-21(19)23-16-11-5-2-6-12-16/h1-14,19H,(H,23,25)
InChIKeyCELMBOMYAOBPCW-UHFFFAOYSA-N
MW329.38 g/mol
LogP5.30
Rot. Bonds2

About 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine

3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine (PubChem CID 132967652) has the molecular formula C21H16FN3 and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine.

Molecular Properties

Compound Name3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine
PubChem CID132967652
Molecular FormulaC21H16FN3
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine
SMILESFC1C(Nc2ccccc2)=Nc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C21H16FN3/c22-19-20(15-9-3-1-4-10-15)24-17-13-7-8-14-18(17)25-21(19)23-16-11-5-2-6-12-16/h1-14,19H,(H,23,25)
InChIKeyCELMBOMYAOBPCW-UHFFFAOYSA-N
XLogP5.30
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-(4-fluorophenyl)-N-phenyl-3H-1,5-benzodiazepin-4-amine
CID 132967654
2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine
CID 614294
3,6-difluoro-1-N,2-N,4-N,5-N-tetraphenylbenzene-1,2,4,5-tetramine
CID 101426182
azane;N-phenylaniline
CID 67074378
N-(4-fluorophenyl)-5-phenyl-3H-pyrrol-2-amine
CID 58020380
5-fluoro-2-N,4-N-diphenyl-1,2,5,6-tetrahydropyrimidine-2,4-diamine
CID 178189631
N,5-diphenyl-1,3,4-oxadiazol-2-amine
CID 12616884
hydrazine;N-phenylaniline
CID 159755629
3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene
CID 15873330
N,6-diphenyl-1,2,4,5-tetrazin-3-amine
CID 134962975
2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepine-3-carbaldehyde
CID 13199476
N-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazol-2-amine
CID 71527254

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine?
The IUPAC name of 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine (CID 132967652) is 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine.
What is the SMILES notation for 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine?
The canonical SMILES for 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine is FC1C(Nc2ccccc2)=Nc2ccccc2N=C1c1ccccc1.
What is the InChIKey of 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine?
The InChIKey is CELMBOMYAOBPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3/c22-19-20(15-9-3-1-4-10-15)24-17-13-7-8-14-18(17)25-21(19)23-16-11-5-2-6-12-16/h1-14,19H,(H,23,25).
What are the key properties of 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine?
3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine has a molecular weight of 329.38 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine is sourced from PubChem (CID 132967652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).