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

C14H22N4O — CID 3304687

IUPAC4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCN1CCCC(c2[nH]c(=O)nc3c2CCCCN3)C1
InChIInChI=1S/C14H22N4O/c1-18-8-4-5-10(9-18)12-11-6-2-3-7-15-13(11)17-14(19)16-12/h10H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyABXIZNBWJMGJIJ-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.33
Rot. Bonds1

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

4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3304687) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3304687
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCN1CCCC(c2[nH]c(=O)nc3c2CCCCN3)C1
InChIInChI=1S/C14H22N4O/c1-18-8-4-5-10(9-18)12-11-6-2-3-7-15-13(11)17-14(19)16-12/h10H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyABXIZNBWJMGJIJ-UHFFFAOYSA-N
XLogP1.33
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3304687) is 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CN1CCCC(c2[nH]c(=O)nc3c2CCCCN3)C1.
What is the InChIKey of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is ABXIZNBWJMGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-18-8-4-5-10(9-18)12-11-6-2-3-7-15-13(11)17-14(19)16-12/h10H,2-9H2,1H3,(H2,15,16,17,19).
What are the key properties of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 262.36 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3304687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).