(4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C17H17FN2O — CID 121278032

IUPAC(4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1F
InChIInChI=1S/C17H17FN2O/c1-10-6-7-12(9-14(10)18)13-4-3-5-15-17(13)19-11(2)8-16(21)20-15/h3-7,9,11,19H,8H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyMMLCACTXVWAXIP-LLVKDONJSA-N
MW284.33 g/mol
LogP3.94
Rot. Bonds1

About (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278032) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278032
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name(4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1F
InChIInChI=1S/C17H17FN2O/c1-10-6-7-12(9-14(10)18)13-4-3-5-15-17(13)19-11(2)8-16(21)20-15/h3-7,9,11,19H,8H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyMMLCACTXVWAXIP-LLVKDONJSA-N
XLogP3.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278032) is (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is Cc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1F.
What is the InChIKey of (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is MMLCACTXVWAXIP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-10-6-7-12(9-14(10)18)13-4-3-5-15-17(13)19-11(2)8-16(21)20-15/h3-7,9,11,19H,8H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 284.33 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(3-fluoro-4-methylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).