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

C18H24FN3O3 — CID 163293054

IUPAC(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)N1CC(C)(O)C1
InChIInChI=1S/C18H24FN3O3/c1-4-11(2)15-16(23)20-14-6-5-13(19)7-12(14)8-22(15)17(24)21-9-18(3,25)10-21/h5-7,11,15,25H,4,8-10H2,1-3H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyFBNMNLIGCCRPIL-NHYWBVRUSA-N
MW349.41 g/mol
LogP2.18
Rot. Bonds2

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

(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163293054) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID163293054
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)N1CC(C)(O)C1
InChIInChI=1S/C18H24FN3O3/c1-4-11(2)15-16(23)20-14-6-5-13(19)7-12(14)8-22(15)17(24)21-9-18(3,25)10-21/h5-7,11,15,25H,4,8-10H2,1-3H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyFBNMNLIGCCRPIL-NHYWBVRUSA-N
XLogP2.18
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293237
(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-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293028
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
(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-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292967
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylsulfonylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293085
N-[1-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 163292535
1-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)azetidine-2-carboxamide
CID 163293051
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (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) is (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)N1CC(C)(O)C1.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is FBNMNLIGCCRPIL-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-4-11(2)15-16(23)20-14-6-5-13(19)7-12(14)8-22(15)17(24)21-9-18(3,25)10-21/h5-7,11,15,25H,4,8-10H2,1-3H3,(H,20,23)/t11-,15-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 349.41 g/mol, XLogP of 2.18, 2 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-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163293054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).