N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide

C29H28F2N6O3S — CID 59663697

IUPACN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1ccccc1F
InChIInChI=1S/C29H28F2N6O3S/c1-29(2,22-9-3-4-10-23(22)30)27(38)36-25-12-11-18(15-24(25)31)21-17-33-28-35-19-7-5-8-20(16-19)41(39,40)34-14-6-13-32-26(21)37-28/h3-5,7-12,15-17,34H,6,13-14H2,1-2H3,(H,36,38)(H2,32,33,35,37)
InChIKeyAHNRUMASCCLPRT-UHFFFAOYSA-N
MW578.65 g/mol
LogP5.18
Rot. Bonds4

About N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide (PubChem CID 59663697) has the molecular formula C29H28F2N6O3S and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide
PubChem CID59663697
Molecular FormulaC29H28F2N6O3S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC NameN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1ccccc1F
InChIInChI=1S/C29H28F2N6O3S/c1-29(2,22-9-3-4-10-23(22)30)27(38)36-25-12-11-18(15-24(25)31)21-17-33-28-35-19-7-5-8-20(16-19)41(39,40)34-14-6-13-32-26(21)37-28/h3-5,7-12,15-17,34H,6,13-14H2,1-2H3,(H,36,38)(H2,32,33,35,37)
InChIKeyAHNRUMASCCLPRT-UHFFFAOYSA-N
XLogP5.18
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide?
The IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide (CID 59663697) is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide.
What is the SMILES notation for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide?
The canonical SMILES for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1ccccc1F.
What is the InChIKey of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide?
The InChIKey is AHNRUMASCCLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3S/c1-29(2,22-9-3-4-10-23(22)30)27(38)36-25-12-11-18(15-24(25)31)21-17-33-28-35-19-7-5-8-20(16-19)41(39,40)34-14-6-13-32-26(21)37-28/h3-5,7-12,15-17,34H,6,13-14H2,1-2H3,(H,36,38)(H2,32,33,35,37).
What are the key properties of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide?
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide has a molecular weight of 578.65 g/mol, XLogP of 5.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 59663697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).