3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C20H19FN4O4S — CID 16614917

IUPAC3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19FN4O4S/c21-15-5-7-16(8-6-15)30(28,29)24-10-3-9-23(12-13-24)19(26)17-14-22-18-4-1-2-11-25(18)20(17)27/h1-2,4-8,11,14H,3,9-10,12-13H2
InChIKeyKJCBTITYGHQSLO-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.37
Rot. Bonds3

About 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16614917) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16614917
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19FN4O4S/c21-15-5-7-16(8-6-15)30(28,29)24-10-3-9-23(12-13-24)19(26)17-14-22-18-4-1-2-11-25(18)20(17)27/h1-2,4-8,11,14H,3,9-10,12-13H2
InChIKeyKJCBTITYGHQSLO-UHFFFAOYSA-N
XLogP1.37
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 16614917) is 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KJCBTITYGHQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c21-15-5-7-16(8-6-15)30(28,29)24-10-3-9-23(12-13-24)19(26)17-14-22-18-4-1-2-11-25(18)20(17)27/h1-2,4-8,11,14H,3,9-10,12-13H2.
What are the key properties of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 430.46 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16614917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).