(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one

C28H23NO5S — CID 164676083

IUPAC(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one
SMILESCOc1ccc([C@@H]2c3oc4ccccc4c3N(S(=O)(=O)c3ccc(C)cc3)[C@@H]3C=CC(=O)[C@H]23)cc1
InChIInChI=1S/C28H23NO5S/c1-17-7-13-20(14-8-17)35(31,32)29-22-15-16-23(30)26(22)25(18-9-11-19(33-2)12-10-18)28-27(29)21-5-3-4-6-24(21)34-28/h3-16,22,25-26H,1-2H3/t22-,25+,26-/m1/s1
InChIKeyNNSVHLMXQRPBSW-ZSQFBXSQSA-N
MW485.56 g/mol
LogP5.21
Rot. Bonds4

About (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one

(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one (PubChem CID 164676083) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one.

Molecular Properties

Compound Name(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one
PubChem CID164676083
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC Name(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one
SMILESCOc1ccc([C@@H]2c3oc4ccccc4c3N(S(=O)(=O)c3ccc(C)cc3)[C@@H]3C=CC(=O)[C@H]23)cc1
InChIInChI=1S/C28H23NO5S/c1-17-7-13-20(14-8-17)35(31,32)29-22-15-16-23(30)26(22)25(18-9-11-19(33-2)12-10-18)28-27(29)21-5-3-4-6-24(21)34-28/h3-16,22,25-26H,1-2H3/t22-,25+,26-/m1/s1
InChIKeyNNSVHLMXQRPBSW-ZSQFBXSQSA-N
XLogP5.21
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one?
The IUPAC name of (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one (CID 164676083) is (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one.
What is the SMILES notation for (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one?
The canonical SMILES for (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one is COc1ccc([C@@H]2c3oc4ccccc4c3N(S(=O)(=O)c3ccc(C)cc3)[C@@H]3C=CC(=O)[C@H]23)cc1.
What is the InChIKey of (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one?
The InChIKey is NNSVHLMXQRPBSW-ZSQFBXSQSA-N. The full InChI is InChI=1S/C28H23NO5S/c1-17-7-13-20(14-8-17)35(31,32)29-22-15-16-23(30)26(22)25(18-9-11-19(33-2)12-10-18)28-27(29)21-5-3-4-6-24(21)34-28/h3-16,22,25-26H,1-2H3/t22-,25+,26-/m1/s1.
What are the key properties of (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one?
(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one has a molecular weight of 485.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one is sourced from PubChem (CID 164676083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).