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-(3-methoxyphenyl)-2-methylpropanamide

C30H31FN6O4S — CID 59663709

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-(3-methoxyphenyl)-2-methylpropanamide
SMILESCOc1cccc(C(C)(C)C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2F)c1
InChIInChI=1S/C30H31FN6O4S/c1-30(2,20-7-4-9-22(16-20)41-3)28(38)36-26-12-11-19(15-25(26)31)24-18-33-29-35-21-8-5-10-23(17-21)42(39,40)34-14-6-13-32-27(24)37-29/h4-5,7-12,15-18,34H,6,13-14H2,1-3H3,(H,36,38)(H2,32,33,35,37)
InChIKeyKDTDEZUNJXEGJU-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.05
Rot. Bonds5

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-methylpropanamide (PubChem CID 59663709) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-methylpropanamide
PubChem CID59663709
Molecular FormulaC30H31FN6O4S
Molecular Weight590.68 g/mol
Exact Mass590.21
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-(3-methoxyphenyl)-2-methylpropanamide
SMILESCOc1cccc(C(C)(C)C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2F)c1
InChIInChI=1S/C30H31FN6O4S/c1-30(2,20-7-4-9-22(16-20)41-3)28(38)36-26-12-11-19(15-25(26)31)24-18-33-29-35-21-8-5-10-23(17-21)42(39,40)34-14-6-13-32-27(24)37-29/h4-5,7-12,15-18,34H,6,13-14H2,1-3H3,(H,36,38)(H2,32,33,35,37)
InChIKeyKDTDEZUNJXEGJU-UHFFFAOYSA-N
XLogP5.05
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-methylpropanamide (CID 59663709) 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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-methylpropanamide is COc1cccc(C(C)(C)C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2F)c1.
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-(3-methoxyphenyl)-2-methylpropanamide?
The InChIKey is KDTDEZUNJXEGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c1-30(2,20-7-4-9-22(16-20)41-3)28(38)36-26-12-11-19(15-25(26)31)24-18-33-29-35-21-8-5-10-23(17-21)42(39,40)34-14-6-13-32-27(24)37-29/h4-5,7-12,15-18,34H,6,13-14H2,1-3H3,(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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-methylpropanamide has a molecular weight of 590.68 g/mol, XLogP of 5.05, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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-(3-methoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 59663709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).