(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

C21H31FN4O3 — CID 163292856

IUPAC(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
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)NC1CCN(CCO)CC1
InChIInChI=1S/C21H31FN4O3/c1-3-14(2)19-20(28)24-18-5-4-16(22)12-15(18)13-26(19)21(29)23-17-6-8-25(9-7-17)10-11-27/h4-5,12,14,17,19,27H,3,6-11,13H2,1-2H3,(H,23,29)(H,24,28)/t14-,19-/m0/s1
InChIKeyOWUWAGDRFXAYLB-LIRRHRJNSA-N
MW406.50 g/mol
LogP2.16
Rot. Bonds5

About (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

(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 (PubChem CID 163292856) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163292856
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC Name(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
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)NC1CCN(CCO)CC1
InChIInChI=1S/C21H31FN4O3/c1-3-14(2)19-20(28)24-18-5-4-16(22)12-15(18)13-26(19)21(29)23-17-6-8-25(9-7-17)10-11-27/h4-5,12,14,17,19,27H,3,6-11,13H2,1-2H3,(H,23,29)(H,24,28)/t14-,19-/m0/s1
InChIKeyOWUWAGDRFXAYLB-LIRRHRJNSA-N
XLogP2.16
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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)-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]-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]-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 167063098
(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
3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292871
(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]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
1-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)azetidine-2-carboxamide
CID 163293051
3-butan-2-yl-N-(1-methyl-2-oxo-3-pyridinyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293349
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-(1H-pyrazol-4-yl)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293104
3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
CID 163292947

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H]1C(=O)Nc2ccc(F)cc2CN1C(=O)NC1CCN(CCO)CC1.
What is the InChIKey of (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?
The InChIKey is OWUWAGDRFXAYLB-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-3-14(2)19-20(28)24-18-5-4-16(22)12-15(18)13-26(19)21(29)23-17-6-8-25(9-7-17)10-11-27/h4-5,12,14,17,19,27H,3,6-11,13H2,1-2H3,(H,23,29)(H,24,28)/t14-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163292856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).