(7S)-N-(3-fluorophenyl)-7-(4-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

C28H27FN4O2S — CID 93058631

IUPAC(7S)-N-(3-fluorophenyl)-7-(4-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
SMILESCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(F)c2)CCN(C)C4)cc1
InChIInChI=1S/C28H27FN4O2S/c1-31-14-12-22-23-16-33(28(34)30-20-6-3-5-19(29)15-20)26(18-8-10-21(35-2)11-9-18)24-7-4-13-32(24)27(23)36-25(22)17-31/h3-11,13,15,26H,12,14,16-17H2,1-2H3,(H,30,34)/t26-/m0/s1
InChIKeyAGAHGYUNVNUEMA-SANMLTNESA-N
MW502.62 g/mol
LogP5.81
Rot. Bonds3

About (7S)-N-(3-fluorophenyl)-7-(4-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

(7S)-N-(3-fluorophenyl)-7-(4-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 (PubChem CID 93058631) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is (7S)-N-(3-fluorophenyl)-7-(4-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.

Molecular Properties

Compound Name(7S)-N-(3-fluorophenyl)-7-(4-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
PubChem CID93058631
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC Name(7S)-N-(3-fluorophenyl)-7-(4-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
SMILESCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(F)c2)CCN(C)C4)cc1
InChIInChI=1S/C28H27FN4O2S/c1-31-14-12-22-23-16-33(28(34)30-20-6-3-5-19(29)15-20)26(18-8-10-21(35-2)11-9-18)24-7-4-13-32(24)27(23)36-25(22)17-31/h3-11,13,15,26H,12,14,16-17H2,1-2H3,(H,30,34)/t26-/m0/s1
InChIKeyAGAHGYUNVNUEMA-SANMLTNESA-N
XLogP5.81
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-N-(3-fluorophenyl)-7-(4-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 with MolForge

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Related Compounds

N-(3-fluorophenyl)-7-(4-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 53028852
7-(4-fluorophenyl)-N-(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 53028865
N-[(4-fluorophenyl)methyl]-7-(4-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 53028851
(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
(7R)-N-(3-chloro-2-methylphenyl)-7-(4-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 98317695
7-(4-methoxyphenyl)-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340482
7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028862
(7R)-N-(2-chloro-4-methylphenyl)-7-(4-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 98317665
(7S)-7-(4-fluorophenyl)-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 92716455
7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340489
(7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058537
ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92906593

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3-fluorophenyl)-7-(4-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?
The IUPAC name of (7S)-N-(3-fluorophenyl)-7-(4-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 93058631) is (7S)-N-(3-fluorophenyl)-7-(4-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.
What is the SMILES notation for (7S)-N-(3-fluorophenyl)-7-(4-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?
The canonical SMILES for (7S)-N-(3-fluorophenyl)-7-(4-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 is COc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(F)c2)CCN(C)C4)cc1.
What is the InChIKey of (7S)-N-(3-fluorophenyl)-7-(4-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?
The InChIKey is AGAHGYUNVNUEMA-SANMLTNESA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-31-14-12-22-23-16-33(28(34)30-20-6-3-5-19(29)15-20)26(18-8-10-21(35-2)11-9-18)24-7-4-13-32(24)27(23)36-25(22)17-31/h3-11,13,15,26H,12,14,16-17H2,1-2H3,(H,30,34)/t26-/m0/s1.
What are the key properties of (7S)-N-(3-fluorophenyl)-7-(4-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?
(7S)-N-(3-fluorophenyl)-7-(4-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 has a molecular weight of 502.62 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(3-fluorophenyl)-7-(4-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 is sourced from PubChem (CID 93058631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).