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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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

C30H29FN6O4S — CID 59663784

Data last refreshed: (MolForge compound catalog, from PubChem)

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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3F)CC2)cc1
InChIInChI=1S/C30H29FN6O4S/c1-41-22-9-7-20(8-10-22)30(12-13-30)28(38)36-26-11-6-19(16-25(26)31)24-18-33-29-35-21-4-2-5-23(17-21)42(39,40)34-15-3-14-32-27(24)37-29/h2,4-11,16-18,34H,3,12-15H2,1H3,(H,36,38)(H2,32,33,35,37)
InChIKeyFJBXAANASNMWFW-UHFFFAOYSA-N
MW588.67 g/mol
LogP4.80
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 59663784) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.

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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID59663784
Molecular FormulaC30H29FN6O4S
Molecular Weight588.67 g/mol
Exact Mass588.20
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3F)CC2)cc1
InChIInChI=1S/C30H29FN6O4S/c1-41-22-9-7-20(8-10-22)30(12-13-30)28(38)36-26-11-6-19(16-25(26)31)24-18-33-29-35-21-4-2-5-23(17-21)42(39,40)34-15-3-14-32-27(24)37-29/h2,4-11,16-18,34H,3,12-15H2,1H3,(H,36,38)(H2,32,33,35,37)
InChIKeyFJBXAANASNMWFW-UHFFFAOYSA-N
XLogP4.80
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 54.80
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide 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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (CID 59663784) 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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3F)CC2)cc1.
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is FJBXAANASNMWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-41-22-9-7-20(8-10-22)30(12-13-30)28(38)36-26-11-6-19(16-25(26)31)24-18-33-29-35-21-4-2-5-23(17-21)42(39,40)34-15-3-14-32-27(24)37-29/h2,4-11,16-18,34H,3,12-15H2,1H3,(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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 588.67 g/mol, XLogP of 4.80, 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]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59663784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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