2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C23H35N5O3 — CID 46956379

IUPAC2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC(=O)N1CCCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1
InChIInChI=1S/C23H35N5O3/c1-18(29)26-10-5-9-25(14-15-26)17-23(31)27-12-7-19(8-13-27)20-16-22(30)28-11-4-2-3-6-21(28)24-20/h16,19H,2-15,17H2,1H3
InChIKeyIQBVAMXMRKLJIX-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.23
Rot. Bonds3

About 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 46956379) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID46956379
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC(=O)N1CCCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1
InChIInChI=1S/C23H35N5O3/c1-18(29)26-10-5-9-25(14-15-26)17-23(31)27-12-7-19(8-13-27)20-16-22(30)28-11-4-2-3-6-21(28)24-20/h16,19H,2-15,17H2,1H3
InChIKeyIQBVAMXMRKLJIX-UHFFFAOYSA-N
XLogP1.23
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 46956379) is 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CC(=O)N1CCCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1.
What is the InChIKey of 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is IQBVAMXMRKLJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-18(29)26-10-5-9-25(14-15-26)17-23(31)27-12-7-19(8-13-27)20-16-22(30)28-11-4-2-3-6-21(28)24-20/h16,19H,2-15,17H2,1H3.
What are the key properties of 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 429.57 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 46956379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).