6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C27H22N4O3 — CID 71826079

IUPAC6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(-c3cc4cccc5c4n(c3=O)CC5)c3c[nH]n(C(C)C)c3nc12
InChIInChI=1S/C27H22N4O3/c1-13(2)31-26-19(12-28-31)21(25-22(29-26)17-7-8-20(32)14(3)24(17)34-25)18-11-16-6-4-5-15-9-10-30(23(15)16)27(18)33/h4-8,11-13,28H,9-10H2,1-3H3
InChIKeyUGLWKNUQKMVSEK-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.05
Rot. Bonds2

About 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 71826079) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

Compound Name6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID71826079
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(-c3cc4cccc5c4n(c3=O)CC5)c3c[nH]n(C(C)C)c3nc12
InChIInChI=1S/C27H22N4O3/c1-13(2)31-26-19(12-28-31)21(25-22(29-26)17-7-8-20(32)14(3)24(17)34-25)18-11-16-6-4-5-15-9-10-30(23(15)16)27(18)33/h4-8,11-13,28H,9-10H2,1-3H3
InChIKeyUGLWKNUQKMVSEK-UHFFFAOYSA-N
XLogP5.05
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The IUPAC name of 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 71826079) is 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.
What is the SMILES notation for 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The canonical SMILES for 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is Cc1c(=O)ccc2c1oc1c(-c3cc4cccc5c4n(c3=O)CC5)c3c[nH]n(C(C)C)c3nc12.
What is the InChIKey of 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The InChIKey is UGLWKNUQKMVSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-13(2)31-26-19(12-28-31)21(25-22(29-26)17-7-8-20(32)14(3)24(17)34-25)18-11-16-6-4-5-15-9-10-30(23(15)16)27(18)33/h4-8,11-13,28H,9-10H2,1-3H3.
What are the key properties of 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 450.50 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 71826079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).