3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C18H17F3N2O — CID 142578234

IUPAC3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1ccc(N2CCc3c(F)cccc3NC2=O)cc1C(C)(F)F
InChIInChI=1S/C18H17F3N2O/c1-11-6-7-12(10-14(11)18(2,20)21)23-9-8-13-15(19)4-3-5-16(13)22-17(23)24/h3-7,10H,8-9H2,1-2H3,(H,22,24)
InChIKeyGHXBLVWEBBYSDY-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.84
Rot. Bonds2

About 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 142578234) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID142578234
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1ccc(N2CCc3c(F)cccc3NC2=O)cc1C(C)(F)F
InChIInChI=1S/C18H17F3N2O/c1-11-6-7-12(10-14(11)18(2,20)21)23-9-8-13-15(19)4-3-5-16(13)22-17(23)24/h3-7,10H,8-9H2,1-2H3,(H,22,24)
InChIKeyGHXBLVWEBBYSDY-UHFFFAOYSA-N
XLogP4.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 142578234) is 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Cc1ccc(N2CCc3c(F)cccc3NC2=O)cc1C(C)(F)F.
What is the InChIKey of 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is GHXBLVWEBBYSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-11-6-7-12(10-14(11)18(2,20)21)23-9-8-13-15(19)4-3-5-16(13)22-17(23)24/h3-7,10H,8-9H2,1-2H3,(H,22,24).
What are the key properties of 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 334.34 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 142578234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).