4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C15H24N4O — CID 3692683

IUPAC4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCN1CCC(c2[nH]c(=O)nc3c2CCCCN3)CC1
InChIInChI=1S/C15H24N4O/c1-2-19-9-6-11(7-10-19)13-12-5-3-4-8-16-14(12)18-15(20)17-13/h11H,2-10H2,1H3,(H2,16,17,18,20)
InChIKeyLYFUDKOTZJZFBQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.72
Rot. Bonds2

About 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3692683) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3692683
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCN1CCC(c2[nH]c(=O)nc3c2CCCCN3)CC1
InChIInChI=1S/C15H24N4O/c1-2-19-9-6-11(7-10-19)13-12-5-3-4-8-16-14(12)18-15(20)17-13/h11H,2-10H2,1H3,(H2,16,17,18,20)
InChIKeyLYFUDKOTZJZFBQ-UHFFFAOYSA-N
XLogP1.72
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3692683) is 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CCN1CCC(c2[nH]c(=O)nc3c2CCCCN3)CC1.
What is the InChIKey of 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is LYFUDKOTZJZFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-2-19-9-6-11(7-10-19)13-12-5-3-4-8-16-14(12)18-15(20)17-13/h11H,2-10H2,1H3,(H2,16,17,18,20).
What are the key properties of 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 276.38 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3692683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).