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

C24H26FN3OS — CID 20948057

IUPAC7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccc(F)c1
InChIInChI=1S/C24H26FN3OS/c1-2-12-26-24(29)28-15-19-18-9-3-4-11-21(18)30-23(19)27-13-6-10-20(27)22(28)16-7-5-8-17(25)14-16/h5-8,10,13-14,22H,2-4,9,11-12,15H2,1H3,(H,26,29)
InChIKeyMCPLWOYEBXHJTR-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.58
Rot. Bonds3

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

7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 20948057) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-N-propyl-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 Name7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID20948057
Molecular FormulaC24H26FN3OS
Molecular Weight423.56 g/mol
Exact Mass423.18
IUPAC Name7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccc(F)c1
InChIInChI=1S/C24H26FN3OS/c1-2-12-26-24(29)28-15-19-18-9-3-4-11-21(18)30-23(19)27-13-6-10-20(27)22(28)16-7-5-8-17(25)14-16/h5-8,10,13-14,22H,2-4,9,11-12,15H2,1H3,(H,26,29)
InChIKeyMCPLWOYEBXHJTR-UHFFFAOYSA-N
XLogP5.58
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(3-fluorophenyl)-N-propyl-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)-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
7-(3-fluorophenyl)-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 46340566
N-(3-fluoro-4-methylphenyl)-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 46340554
(7R)-N-(3,5-dimethylphenyl)-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 92502083
(7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749704
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
7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948039
(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
N-propyl-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340729
(7R)-N-(3-chlorophenyl)-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 92749696
ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate
CID 98220846

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-N-propyl-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 7-(3-fluorophenyl)-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 20948057) is 7-(3-fluorophenyl)-N-propyl-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 7-(3-fluorophenyl)-N-propyl-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 7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccc(F)c1.
What is the InChIKey of 7-(3-fluorophenyl)-N-propyl-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 MCPLWOYEBXHJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-2-12-26-24(29)28-15-19-18-9-3-4-11-21(18)30-23(19)27-13-6-10-20(27)22(28)16-7-5-8-17(25)14-16/h5-8,10,13-14,22H,2-4,9,11-12,15H2,1H3,(H,26,29).
What are the key properties of 7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
7-(3-fluorophenyl)-N-propyl-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 423.56 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-N-propyl-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 20948057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).