4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one

C17H16N2O2 — CID 21420491

IUPAC4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one
SMILESCc1ccc2c(c1)C1CC(N)C(=O)N1c1ccccc1O2
InChIInChI=1S/C17H16N2O2/c1-10-6-7-15-11(8-10)14-9-12(18)17(20)19(14)13-4-2-3-5-16(13)21-15/h2-8,12,14H,9,18H2,1H3
InChIKeyLKSOIHZUFODRRC-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.91
Rot. Bonds

About 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one

4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one (PubChem CID 21420491) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one.

Molecular Properties

Compound Name4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one
PubChem CID21420491
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one
SMILESCc1ccc2c(c1)C1CC(N)C(=O)N1c1ccccc1O2
InChIInChI=1S/C17H16N2O2/c1-10-6-7-15-11(8-10)14-9-12(18)17(20)19(14)13-4-2-3-5-16(13)21-15/h2-8,12,14H,9,18H2,1H3
InChIKeyLKSOIHZUFODRRC-UHFFFAOYSA-N
XLogP2.91
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one?
The IUPAC name of 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one (CID 21420491) is 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one.
What is the SMILES notation for 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one?
The canonical SMILES for 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one is Cc1ccc2c(c1)C1CC(N)C(=O)N1c1ccccc1O2.
What is the InChIKey of 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one?
The InChIKey is LKSOIHZUFODRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-6-7-15-11(8-10)14-9-12(18)17(20)19(14)13-4-2-3-5-16(13)21-15/h2-8,12,14H,9,18H2,1H3.
What are the key properties of 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one?
4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one is sourced from PubChem (CID 21420491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).