(3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C16H16FN3O — CID 153379977

IUPAC(3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESN[C@H]1CNc2ccc(F)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H16FN3O/c17-12-6-7-14-15(8-12)20(16(21)13(18)9-19-14)10-11-4-2-1-3-5-11/h1-8,13,19H,9-10,18H2/t13-/m0/s1
InChIKeyGCFPUJKUKAHNKR-ZDUSSCGKSA-N
MW285.32 g/mol
LogP2.11
Rot. Bonds2

About (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one

(3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 153379977) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID153379977
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name(3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESN[C@H]1CNc2ccc(F)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H16FN3O/c17-12-6-7-14-15(8-12)20(16(21)13(18)9-19-14)10-11-4-2-1-3-5-11/h1-8,13,19H,9-10,18H2/t13-/m0/s1
InChIKeyGCFPUJKUKAHNKR-ZDUSSCGKSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 153379977) is (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one is N[C@H]1CNc2ccc(F)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is GCFPUJKUKAHNKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16FN3O/c17-12-6-7-14-15(8-12)20(16(21)13(18)9-19-14)10-11-4-2-1-3-5-11/h1-8,13,19H,9-10,18H2/t13-/m0/s1.
What are the key properties of (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
(3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 285.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 153379977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).