(13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C23H22ClN3O3S — CID 92717494

IUPAC(13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cccs1)OCC3(C)C
InChIInChI=1S/C23H22ClN3O3S/c1-23(2)12-30-20(15-6-5-11-31-15)19-18-16(21(28)26(4)22(29)25(18)3)17(27(19)23)13-7-9-14(24)10-8-13/h5-11,20H,12H2,1-4H3/t20-/m0/s1
InChIKeySDAAGSAMFMRKBF-FQEVSTJZSA-N
MW455.97 g/mol
LogP4.28
Rot. Bonds2

About (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 92717494) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID92717494
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name(13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cccs1)OCC3(C)C
InChIInChI=1S/C23H22ClN3O3S/c1-23(2)12-30-20(15-6-5-11-31-15)19-18-16(21(28)26(4)22(29)25(18)3)17(27(19)23)13-7-9-14(24)10-8-13/h5-11,20H,12H2,1-4H3/t20-/m0/s1
InChIKeySDAAGSAMFMRKBF-FQEVSTJZSA-N
XLogP4.28
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-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

3,5,10,10-tetramethyl-8-(4-methylphenyl)-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044190
8-(4-chlorophenyl)-13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 23610136
8-(4-chlorophenyl)-13-(3-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 23610146
(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93039721
13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044197
(13R)-13-(2-hydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067481
(13R)-13-(2-chloro-6-fluorophenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059805
13-(2,4-dihydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900332
(13S)-13-(4-ethylphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059790
(13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067376
(13R)-13-(3-hydroxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 40986658
13-(3,4-dihydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4893794

Frequently Asked Questions

What is the IUPAC name of (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 92717494) is (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-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 (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cccs1)OCC3(C)C.
What is the InChIKey of (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is SDAAGSAMFMRKBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-23(2)12-30-20(15-6-5-11-31-15)19-18-16(21(28)26(4)22(29)25(18)3)17(27(19)23)13-7-9-14(24)10-8-13/h5-11,20H,12H2,1-4H3/t20-/m0/s1.
What are the key properties of (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 455.97 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 92717494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).