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

C15H19FN2O2 — CID 163292781

IUPAC(3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(C)=O
InChIInChI=1S/C15H19FN2O2/c1-4-9(2)14-15(20)17-13-6-5-12(16)7-11(13)8-18(14)10(3)19/h5-7,9,14H,4,8H2,1-3H3,(H,17,20)/t9-,14-/m0/s1
InChIKeyDUUUYNVXZOPICX-XPTSAGLGSA-N
MW278.33 g/mol
LogP2.54
Rot. Bonds2

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

(3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163292781) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID163292781
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(C)=O
InChIInChI=1S/C15H19FN2O2/c1-4-9(2)14-15(20)17-13-6-5-12(16)7-11(13)8-18(14)10(3)19/h5-7,9,14H,4,8H2,1-3H3,(H,17,20)/t9-,14-/m0/s1
InChIKeyDUUUYNVXZOPICX-XPTSAGLGSA-N
XLogP2.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293028
(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
(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)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715
N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
CID 163292531
(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]-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163292781) is (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(C)=O.
What is the InChIKey of (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DUUUYNVXZOPICX-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-4-9(2)14-15(20)17-13-6-5-12(16)7-11(13)8-18(14)10(3)19/h5-7,9,14H,4,8H2,1-3H3,(H,17,20)/t9-,14-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163292781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).