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

C24H25F2N3OS — CID 20948042

IUPAC7-(3,5-difluorophenyl)-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCC(C)NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2N3OS/c1-14(2)27-24(30)29-13-19-18-6-3-4-8-21(18)31-23(19)28-9-5-7-20(28)22(29)15-10-16(25)12-17(26)11-15/h5,7,9-12,14,22H,3-4,6,8,13H2,1-2H3,(H,27,30)
InChIKeyLFFVOLIDRUIYDI-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.72
Rot. Bonds2

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

7-(3,5-difluorophenyl)-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 20948042) has the molecular formula C24H25F2N3OS and a molecular weight of 441.55 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-N-propan-2-yl-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-(3,5-difluorophenyl)-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID20948042
Molecular FormulaC24H25F2N3OS
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name7-(3,5-difluorophenyl)-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCC(C)NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2N3OS/c1-14(2)27-24(30)29-13-19-18-6-3-4-8-21(18)31-23(19)28-9-5-7-20(28)22(29)15-10-16(25)12-17(26)11-15/h5,7,9-12,14,22H,3-4,6,8,13H2,1-2H3,(H,27,30)
InChIKeyLFFVOLIDRUIYDI-UHFFFAOYSA-N
XLogP5.72
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(3,5-difluorophenyl)-N-propan-2-yl-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-phenyl-N-propan-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 92749641
(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
(7S)-7-(3,5-difluorophenyl)-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 92749681
(7R)-7-[4-(dimethylamino)phenyl]-N-propan-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 92891614
(7S)-7-(3,5-difluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724777
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
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)-N-propan-2-yl-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 92873434
7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340517
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-N-propan-2-yl-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-(3,5-difluorophenyl)-N-propan-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 20948042) is 7-(3,5-difluorophenyl)-N-propan-2-yl-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-(3,5-difluorophenyl)-N-propan-2-yl-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-(3,5-difluorophenyl)-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CC(C)NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cc(F)cc(F)c1.
What is the InChIKey of 7-(3,5-difluorophenyl)-N-propan-2-yl-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 LFFVOLIDRUIYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3OS/c1-14(2)27-24(30)29-13-19-18-6-3-4-8-21(18)31-23(19)28-9-5-7-20(28)22(29)15-10-16(25)12-17(26)11-15/h5,7,9-12,14,22H,3-4,6,8,13H2,1-2H3,(H,27,30).
What are the key properties of 7-(3,5-difluorophenyl)-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
7-(3,5-difluorophenyl)-N-propan-2-yl-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 441.55 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-N-propan-2-yl-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 20948042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).