(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

C29H28FN3O2S — CID 92749766

IUPAC(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
SMILESCCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)cc2)CCCC4)c1
InChIInChI=1S/C29H28FN3O2S/c1-2-35-22-8-5-7-19(17-22)27-25-10-6-16-32(25)28-24(23-9-3-4-11-26(23)36-28)18-33(27)29(34)31-21-14-12-20(30)13-15-21/h5-8,10,12-17,27H,2-4,9,11,18H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyAMGXTDZFBVVEDF-HHHXNRCGSA-N
MW501.63 g/mol
LogP7.09
Rot. Bonds4

About (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

(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 (PubChem CID 92749766) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92749766
Molecular FormulaC29H28FN3O2S
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC Name(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
SMILESCCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)cc2)CCCC4)c1
InChIInChI=1S/C29H28FN3O2S/c1-2-35-22-8-5-7-19(17-22)27-25-10-6-16-32(25)28-24(23-9-3-4-11-26(23)36-28)18-33(27)29(34)31-21-14-12-20(30)13-15-21/h5-8,10,12-17,27H,2-4,9,11,18H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyAMGXTDZFBVVEDF-HHHXNRCGSA-N
XLogP7.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(7S)-N-(4-ethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749707
N-(4-ethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340549
(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
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
(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
7-(3,5-difluorophenyl)-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 46340518
(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
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
(7S)-7-(3-ethoxyphenyl)-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 92749778
(7S)-N-cyclopentyl-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 92749771
(7R)-7-(3,5-difluorophenyl)-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 92724786

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)cc2)CCCC4)c1.
What is the InChIKey of (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?
The InChIKey is AMGXTDZFBVVEDF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-2-35-22-8-5-7-19(17-22)27-25-10-6-16-32(25)28-24(23-9-3-4-11-26(23)36-28)18-33(27)29(34)31-21-14-12-20(30)13-15-21/h5-8,10,12-17,27H,2-4,9,11,18H2,1H3,(H,31,34)/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.63 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92749766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).