(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H19FN2O3 — CID 163293028

IUPAC(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)CO
InChIInChI=1S/C15H19FN2O3/c1-3-9(2)14-15(21)17-12-5-4-11(16)6-10(12)7-18(14)13(20)8-19/h4-6,9,14,19H,3,7-8H2,1-2H3,(H,17,21)/t9-,14-/m0/s1
InChIKeyPNDARHYXJGYFGB-XPTSAGLGSA-N
MW294.33 g/mol
LogP1.51
Rot. Bonds3

About (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163293028) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID163293028
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)CO
InChIInChI=1S/C15H19FN2O3/c1-3-9(2)14-15(21)17-12-5-4-11(16)6-10(12)7-18(14)13(20)8-19/h4-6,9,14,19H,3,7-8H2,1-2H3,(H,17,21)/t9-,14-/m0/s1
InChIKeyPNDARHYXJGYFGB-XPTSAGLGSA-N
XLogP1.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292781
(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293054
(3S)-3-[(2S)-butan-2-yl]-7-fluoro-N-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292856
N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
(3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292714
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 175488749
(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 172720124

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163293028) is (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)CO.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is PNDARHYXJGYFGB-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-3-9(2)14-15(21)17-12-5-4-11(16)6-10(12)7-18(14)13(20)8-19/h4-6,9,14,19H,3,7-8H2,1-2H3,(H,17,21)/t9-,14-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 294.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163293028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).