(7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C28H26ClN3O2S — CID 92724830

IUPAC(7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(Cl)cc2)CCCC4)c1
InChIInChI=1S/C28H26ClN3O2S/c1-34-21-7-4-6-18(16-21)26-24-9-5-15-31(24)27-23(22-8-2-3-10-25(22)35-27)17-32(26)28(33)30-20-13-11-19(29)12-14-20/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyXJIPEHBCYMTEGT-AREMUKBSSA-N
MW504.06 g/mol
LogP7.22
Rot. Bonds3

About (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724830) has the molecular formula C28H26ClN3O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92724830
Molecular FormulaC28H26ClN3O2S
Molecular Weight504.06 g/mol
Exact Mass503.14
IUPAC Name(7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(Cl)cc2)CCCC4)c1
InChIInChI=1S/C28H26ClN3O2S/c1-34-21-7-4-6-18(16-21)26-24-9-5-15-31(24)27-23(22-8-2-3-10-25(22)35-27)17-32(26)28(33)30-20-13-11-19(29)12-14-20/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyXJIPEHBCYMTEGT-AREMUKBSSA-N
XLogP7.22
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.06
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

(7R)-N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724846
N-(4-chlorophenyl)-7-(3-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340632
7-(3-chlorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340575
(7R)-N-(4-bromophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220874
N-(4-bromophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340611
(7R)-N-(5-chloro-2-methoxyphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220884
(7S)-7-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724861
(7S)-7-(3-chlorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873319
(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873311
(7R)-7-(3-ethoxyphenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749764
(7S)-7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873321
7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340578

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724830) is (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(Cl)cc2)CCCC4)c1.
What is the InChIKey of (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is XJIPEHBCYMTEGT-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26ClN3O2S/c1-34-21-7-4-6-18(16-21)26-24-9-5-15-31(24)27-23(22-8-2-3-10-25(22)35-27)17-32(26)28(33)30-20-13-11-19(29)12-14-20/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,30,33)/t26-/m1/s1.
What are the key properties of (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 504.06 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(4-chlorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92724830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).