(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one

C16H18FN5O2 — CID 167063131

IUPAC(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
SMILESCCC[C@H]1C(=O)Nc2cncc(F)c2CN1C(=O)c1cnn(C)c1
InChIInChI=1S/C16H18FN5O2/c1-3-4-14-15(23)20-13-7-18-6-12(17)11(13)9-22(14)16(24)10-5-19-21(2)8-10/h5-8,14H,3-4,9H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyIMQVIFQQOHTSSH-AWEZNQCLSA-N
MW331.35 g/mol
LogP1.72
Rot. Bonds3

About (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one

(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one (PubChem CID 167063131) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
PubChem CID167063131
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
SMILESCCC[C@H]1C(=O)Nc2cncc(F)c2CN1C(=O)c1cnn(C)c1
InChIInChI=1S/C16H18FN5O2/c1-3-4-14-15(23)20-13-7-18-6-12(17)11(13)9-22(14)16(24)10-5-19-21(2)8-10/h5-8,14H,3-4,9H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyIMQVIFQQOHTSSH-AWEZNQCLSA-N
XLogP1.72
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
The IUPAC name of (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) is (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one.
What is the SMILES notation for (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
The canonical SMILES for (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one is CCC[C@H]1C(=O)Nc2cncc(F)c2CN1C(=O)c1cnn(C)c1.
What is the InChIKey of (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
The InChIKey is IMQVIFQQOHTSSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-3-4-14-15(23)20-13-7-18-6-12(17)11(13)9-22(14)16(24)10-5-19-21(2)8-10/h5-8,14H,3-4,9H2,1-2H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one has a molecular weight of 331.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one is sourced from PubChem (CID 167063131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).