4-[[di(propan-2-yl)amino]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

C21H23N3O2 — CID 11602717

IUPAC4-[[di(propan-2-yl)amino]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)N(Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2)C(C)C
InChIInChI=1S/C21H23N3O2/c1-12(2)24(13(3)4)11-14-8-9-17-16(10-14)20-19-15(21(25)23-22-20)6-5-7-18(19)26-17/h5-10,12-13H,11H2,1-4H3,(H,23,25)
InChIKeyDYGYPAIPIYRYHY-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.31
Rot. Bonds4

About 4-[[di(propan-2-yl)amino]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-[[di(propan-2-yl)amino]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 11602717) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[di(propan-2-yl)amino]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-[[di(propan-2-yl)amino]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 CID11602717
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[[di(propan-2-yl)amino]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)N(Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2)C(C)C
InChIInChI=1S/C21H23N3O2/c1-12(2)24(13(3)4)11-14-8-9-17-16(10-14)20-19-15(21(25)23-22-20)6-5-7-18(19)26-17/h5-10,12-13H,11H2,1-4H3,(H,23,25)
InChIKeyDYGYPAIPIYRYHY-UHFFFAOYSA-N
XLogP4.31
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[di(propan-2-yl)amino]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

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Frequently Asked Questions

What is the IUPAC name of 4-[[di(propan-2-yl)amino]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-[[di(propan-2-yl)amino]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 11602717) is 4-[[di(propan-2-yl)amino]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-[[di(propan-2-yl)amino]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-[[di(propan-2-yl)amino]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)N(Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2)C(C)C.
What is the InChIKey of 4-[[di(propan-2-yl)amino]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 DYGYPAIPIYRYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12(2)24(13(3)4)11-14-8-9-17-16(10-14)20-19-15(21(25)23-22-20)6-5-7-18(19)26-17/h5-10,12-13H,11H2,1-4H3,(H,23,25).
What are the key properties of 4-[[di(propan-2-yl)amino]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-[[di(propan-2-yl)amino]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 349.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[di(propan-2-yl)amino]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 11602717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).