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-(2-methoxyphenyl)cyclopropane-1-carboxamide

C30H29FN6O4S — CID 59663699

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-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1C1(C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2F)CC1
InChIInChI=1S/C30H29FN6O4S/c1-41-26-9-3-2-8-23(26)30(12-13-30)28(38)36-25-11-10-19(16-24(25)31)22-18-33-29-35-20-6-4-7-21(17-20)42(39,40)34-15-5-14-32-27(22)37-29/h2-4,6-11,16-18,34H,5,12-15H2,1H3,(H,36,38)(H2,32,33,35,37)
InChIKeyLNFOJEUTPDTSBG-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-(2-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-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 59663699) 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-(2-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-(2-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID59663699
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-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1C1(C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2F)CC1
InChIInChI=1S/C30H29FN6O4S/c1-41-26-9-3-2-8-23(26)30(12-13-30)28(38)36-25-11-10-19(16-24(25)31)22-18-33-29-35-20-6-4-7-21(17-20)42(39,40)34-15-5-14-32-27(22)37-29/h2-4,6-11,16-18,34H,5,12-15H2,1H3,(H,36,38)(H2,32,33,35,37)
InChIKeyLNFOJEUTPDTSBG-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-(2-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-(2-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-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 59663699) 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-(2-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-(2-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-(2-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccccc1C1(C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2F)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-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is LNFOJEUTPDTSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-41-26-9-3-2-8-23(26)30(12-13-30)28(38)36-25-11-10-19(16-24(25)31)22-18-33-29-35-20-6-4-7-21(17-20)42(39,40)34-15-5-14-32-27(22)37-29/h2-4,6-11,16-18,34H,5,12-15H2,1H3,(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-(2-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-(2-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-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59663699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).