(13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C27H23N3O5 — CID 40893217

IUPAC(13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O5/c1-15-8-10-16(11-9-15)21-20-22(28(2)27(33)29(3)26(20)32)23-25(34-13-12-30(21)23)18-14-35-19-7-5-4-6-17(19)24(18)31/h4-11,14,25H,12-13H2,1-3H3/t25-/m0/s1
InChIKeyDQLVRIAWSHDDBU-VWLOTQADSA-N
MW469.50 g/mol
LogP3.24
Rot. Bonds2

About (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 40893217) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID40893217
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O5/c1-15-8-10-16(11-9-15)21-20-22(28(2)27(33)29(3)26(20)32)23-25(34-13-12-30(21)23)18-14-35-19-7-5-4-6-17(19)24(18)31/h4-11,14,25H,12-13H2,1-3H3/t25-/m0/s1
InChIKeyDQLVRIAWSHDDBU-VWLOTQADSA-N
XLogP3.24
TPSA88.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione with MolForge

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Related Compounds

3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4896217
3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4975024
3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 50746235
(13S)-3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 92735945
3,5-dimethyl-13-(3-methylphenyl)-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044429
(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41029355
(13S)-13-(2-chlorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067326
13-[4-(dimethylamino)phenyl]-3,5-dimethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900575
(13R)-13-(2-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 7645561
3,5-dimethyl-8-(3-methylphenyl)-13-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044443
(13S)-13-(1H-indol-3-yl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067394
(13R)-8,13-bis(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067676

Frequently Asked Questions

What is the IUPAC name of (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 40893217) is (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is DQLVRIAWSHDDBU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-15-8-10-16(11-9-15)21-20-22(28(2)27(33)29(3)26(20)32)23-25(34-13-12-30(21)23)18-14-35-19-7-5-4-6-17(19)24(18)31/h4-11,14,25H,12-13H2,1-3H3/t25-/m0/s1.
What are the key properties of (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 469.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 40893217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).