1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C20H23FN2O2 — CID 99817940

IUPAC1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2Cc3ccccc3N(C)C[C@H]2C)cc1F
InChIInChI=1S/C20H23FN2O2/c1-14-12-22(2)18-7-5-4-6-16(18)13-23(14)20(24)11-15-8-9-19(25-3)17(21)10-15/h4-10,14H,11-13H2,1-3H3/t14-/m1/s1
InChIKeyOBEONMCZXIPBND-CQSZACIVSA-N
MW342.41 g/mol
LogP3.24
Rot. Bonds3

About 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 99817940) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID99817940
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2Cc3ccccc3N(C)C[C@H]2C)cc1F
InChIInChI=1S/C20H23FN2O2/c1-14-12-22(2)18-7-5-4-6-16(18)13-23(14)20(24)11-15-8-9-19(25-3)17(21)10-15/h4-10,14H,11-13H2,1-3H3/t14-/m1/s1
InChIKeyOBEONMCZXIPBND-CQSZACIVSA-N
XLogP3.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 99817940) is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2Cc3ccccc3N(C)C[C@H]2C)cc1F.
What is the InChIKey of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is OBEONMCZXIPBND-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-14-12-22(2)18-7-5-4-6-16(18)13-23(14)20(24)11-15-8-9-19(25-3)17(21)10-15/h4-10,14H,11-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 342.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 99817940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).