(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

C28H25ClFN3O2S — CID 92724846

IUPAC(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
SMILESCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)c(Cl)c2)CCCC4)c1
InChIInChI=1S/C28H25ClFN3O2S/c1-35-19-7-4-6-17(14-19)26-24-9-5-13-32(24)27-21(20-8-2-3-10-25(20)36-27)16-33(26)28(34)31-18-11-12-23(30)22(29)15-18/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyOOBBEUBGRXSWFQ-AREMUKBSSA-N
MW522.05 g/mol
LogP7.36
Rot. Bonds3

About (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

(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 (PubChem CID 92724846) has the molecular formula C28H25ClFN3O2S and a molecular weight of 522.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92724846
Molecular FormulaC28H25ClFN3O2S
Molecular Weight522.05 g/mol
Exact Mass521.13
IUPAC Name(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
SMILESCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)c(Cl)c2)CCCC4)c1
InChIInChI=1S/C28H25ClFN3O2S/c1-35-19-7-4-6-17(14-19)26-24-9-5-13-32(24)27-21(20-8-2-3-10-25(20)36-27)16-33(26)28(34)31-18-11-12-23(30)22(29)15-18/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyOOBBEUBGRXSWFQ-AREMUKBSSA-N
XLogP7.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
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
N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340360
(7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058703
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
(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
(7R)-7-(3-ethoxyphenyl)-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 92749766

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)c(Cl)c2)CCCC4)c1.
What is the InChIKey of (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?
The InChIKey is OOBBEUBGRXSWFQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClFN3O2S/c1-35-19-7-4-6-17(14-19)26-24-9-5-13-32(24)27-21(20-8-2-3-10-25(20)36-27)16-33(26)28(34)31-18-11-12-23(30)22(29)15-18/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.05 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92724846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).