(5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

C15H13FN2O — CID 124510450

IUPAC(5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CN[C@H](c2ccccc2F)c2ccccc2N1
InChIInChI=1S/C15H13FN2O/c16-12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)18-14(19)9-17-15/h1-8,15,17H,9H2,(H,18,19)/t15-/m1/s1
InChIKeyBERCENOMXXDVBU-OAHLLOKOSA-N
MW256.28 g/mol
LogP2.46
Rot. Bonds1

About (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

(5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 124510450) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID124510450
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name(5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CN[C@H](c2ccccc2F)c2ccccc2N1
InChIInChI=1S/C15H13FN2O/c16-12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)18-14(19)9-17-15/h1-8,15,17H,9H2,(H,18,19)/t15-/m1/s1
InChIKeyBERCENOMXXDVBU-OAHLLOKOSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 124510450) is (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is O=C1CN[C@H](c2ccccc2F)c2ccccc2N1.
What is the InChIKey of (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is BERCENOMXXDVBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)18-14(19)9-17-15/h1-8,15,17H,9H2,(H,18,19)/t15-/m1/s1.
What are the key properties of (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
(5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 256.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 124510450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).