3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C18H23N3O2 — CID 96548140

IUPAC3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)CC1
InChIInChI=1S/C18H23N3O2/c1-2-6-14-7-5-10-20(12-9-14)17(22)15-13-19-16-8-3-4-11-21(16)18(15)23/h3-4,8,11,13-14H,2,5-7,9-10,12H2,1H3/t14-/m0/s1
InChIKeyGBXSJWCLIMUMFK-AWEZNQCLSA-N
MW313.40 g/mol
LogP2.74
Rot. Bonds3

About 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 96548140) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID96548140
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)CC1
InChIInChI=1S/C18H23N3O2/c1-2-6-14-7-5-10-20(12-9-14)17(22)15-13-19-16-8-3-4-11-21(16)18(15)23/h3-4,8,11,13-14H,2,5-7,9-10,12H2,1H3/t14-/m0/s1
InChIKeyGBXSJWCLIMUMFK-AWEZNQCLSA-N
XLogP2.74
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 96548140) is 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CCC[C@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)CC1.
What is the InChIKey of 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GBXSJWCLIMUMFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-6-14-7-5-10-20(12-9-14)17(22)15-13-19-16-8-3-4-11-21(16)18(15)23/h3-4,8,11,13-14H,2,5-7,9-10,12H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 313.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 96548140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).