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

C17H22N4O2 — CID 70711071

IUPAC3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cnc3ccccn3c2=O)C1
InChIInChI=1S/C17H22N4O2/c1-19(2)13-7-3-5-9-20(12-13)16(22)14-11-18-15-8-4-6-10-21(15)17(14)23/h4,6,8,10-11,13H,3,5,7,9,12H2,1-2H3/t13-/m0/s1
InChIKeyMONRFJFHTOVOCL-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.25
Rot. Bonds2

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

3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 70711071) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID70711071
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cnc3ccccn3c2=O)C1
InChIInChI=1S/C17H22N4O2/c1-19(2)13-7-3-5-9-20(12-13)16(22)14-11-18-15-8-4-6-10-21(15)17(14)23/h4,6,8,10-11,13H,3,5,7,9,12H2,1-2H3/t13-/m0/s1
InChIKeyMONRFJFHTOVOCL-ZDUSSCGKSA-N
XLogP1.25
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 70711071) is 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CN(C)[C@H]1CCCCN(C(=O)c2cnc3ccccn3c2=O)C1.
What is the InChIKey of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MONRFJFHTOVOCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-19(2)13-7-3-5-9-20(12-13)16(22)14-11-18-15-8-4-6-10-21(15)17(14)23/h4,6,8,10-11,13H,3,5,7,9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 314.39 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 70711071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).