(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C20H23FN4O3 — CID 95555058

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2c[nH]c(=O)cn2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3/c1-13(2)17-12-24(20(28)16-9-23-18(26)10-22-16)8-7-19(27)25(17)11-14-3-5-15(21)6-4-14/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyYLXCITWDCTVJMB-QGZVFWFLSA-N
MW386.43 g/mol
LogP1.81
Rot. Bonds4

About (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95555058) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95555058
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2c[nH]c(=O)cn2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3/c1-13(2)17-12-24(20(28)16-9-23-18(26)10-22-16)8-7-19(27)25(17)11-14-3-5-15(21)6-4-14/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyYLXCITWDCTVJMB-QGZVFWFLSA-N
XLogP1.81
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95555058) is (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(C(=O)c2c[nH]c(=O)cn2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is YLXCITWDCTVJMB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-13(2)17-12-24(20(28)16-9-23-18(26)10-22-16)8-7-19(27)25(17)11-14-3-5-15(21)6-4-14/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 386.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95555058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).