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

C29H29FN4O2S — CID 53028851

IUPACN-[(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
SMILESCOc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCN(C)C4)cc1
InChIInChI=1S/C29H29FN4O2S/c1-32-15-13-23-24-17-34(29(35)31-16-19-5-9-21(30)10-6-19)27(20-7-11-22(36-2)12-8-20)25-4-3-14-33(25)28(24)37-26(23)18-32/h3-12,14,27H,13,15-18H2,1-2H3,(H,31,35)
InChIKeyNAEJLWBACWRHLN-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.49
Rot. Bonds4

About 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

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 (PubChem CID 53028851) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID53028851
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC NameN-[(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
SMILESCOc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCN(C)C4)cc1
InChIInChI=1S/C29H29FN4O2S/c1-32-15-13-23-24-17-34(29(35)31-16-19-5-9-21(30)10-6-19)27(20-7-11-22(36-2)12-8-20)25-4-3-14-33(25)28(24)37-26(23)18-32/h3-12,14,27H,13,15-18H2,1-2H3,(H,31,35)
InChIKeyNAEJLWBACWRHLN-UHFFFAOYSA-N
XLogP5.49
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-N-[(4-fluorophenyl)methyl]-7-(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 92749665
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-(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
(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
7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340312
(7S)-N-[(4-fluorophenyl)methyl]-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 92749759
(7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724582
7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792489
(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-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948032
(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-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCN(C)C4)cc1.
What is the InChIKey of 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?
The InChIKey is NAEJLWBACWRHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-32-15-13-23-24-17-34(29(35)31-16-19-5-9-21(30)10-6-19)27(20-7-11-22(36-2)12-8-20)25-4-3-14-33(25)28(24)37-26(23)18-32/h3-12,14,27H,13,15-18H2,1-2H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 516.64 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53028851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).