3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide

C14H19FN4O2 — CID 163292947

IUPAC3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
SMILESCCC(C)C1C(=O)Nc2cncc(F)c2CN1C(=O)NC
InChIInChI=1S/C14H19FN4O2/c1-4-8(2)12-13(20)18-11-6-17-5-10(15)9(11)7-19(12)14(21)16-3/h5-6,8,12H,4,7H2,1-3H3,(H,16,21)(H,18,20)
InChIKeyBOSFEIKXWNGEAW-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.73
Rot. Bonds2

About 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide

3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide (PubChem CID 163292947) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide.

Molecular Properties

Compound Name3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
PubChem CID163292947
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
SMILESCCC(C)C1C(=O)Nc2cncc(F)c2CN1C(=O)NC
InChIInChI=1S/C14H19FN4O2/c1-4-8(2)12-13(20)18-11-6-17-5-10(15)9(11)7-19(12)14(21)16-3/h5-6,8,12H,4,7H2,1-3H3,(H,16,21)(H,18,20)
InChIKeyBOSFEIKXWNGEAW-UHFFFAOYSA-N
XLogP1.73
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
CID 163293177
(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]-2-oxo-N-(1H-pyrazol-4-yl)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293104
(3S)-4-acetyl-3-[(2S)-butan-2-yl]-7-fluoro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292781
(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
CID 167063131
2-(5-fluoro-2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)acetic acid
CID 171497141
(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
(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]-7-fluoro-4-(2-hydroxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293028
3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292871
3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292584
2-butan-2-yl-1-(1-methylpyrazole-4-carbonyl)-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 170319971

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The IUPAC name of 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) is 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide.
What is the SMILES notation for 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The canonical SMILES for 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide is CCC(C)C1C(=O)Nc2cncc(F)c2CN1C(=O)NC.
What is the InChIKey of 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
The InChIKey is BOSFEIKXWNGEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-4-8(2)12-13(20)18-11-6-17-5-10(15)9(11)7-19(12)14(21)16-3/h5-6,8,12H,4,7H2,1-3H3,(H,16,21)(H,18,20).
What are the key properties of 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide?
3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide is sourced from PubChem (CID 163292947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).