4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C22H24N4O2 — CID 11349384

IUPAC4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCC(C)N1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIInChI=1S/C22H24N4O2/c1-14(2)26-10-8-25(9-11-26)13-15-6-7-18-17(12-15)21-20-16(22(27)24-23-21)4-3-5-19(20)28-18/h3-7,12,14H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyCDIRTVSDQUAEOU-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.22
Rot. Bonds3

About 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 11349384) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID11349384
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCC(C)N1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIInChI=1S/C22H24N4O2/c1-14(2)26-10-8-25(9-11-26)13-15-6-7-18-17(12-15)21-20-16(22(27)24-23-21)4-3-5-19(20)28-18/h3-7,12,14H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyCDIRTVSDQUAEOU-UHFFFAOYSA-N
XLogP3.22
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-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 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 11349384) is 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is CC(C)N1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1.
What is the InChIKey of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is CDIRTVSDQUAEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14(2)26-10-8-25(9-11-26)13-15-6-7-18-17(12-15)21-20-16(22(27)24-23-21)4-3-5-19(20)28-18/h3-7,12,14H,8-11,13H2,1-2H3,(H,24,27).
What are the key properties of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 376.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 11349384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).