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-(3-methylphenyl)cyclopropane-1-carboxamide

C30H29FN6O3S — CID 59663707

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-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cccc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3F)CC2)c1
InChIInChI=1S/C30H29FN6O3S/c1-19-5-2-6-21(15-19)30(11-12-30)28(38)36-26-10-9-20(16-25(26)31)24-18-33-29-35-22-7-3-8-23(17-22)41(39,40)34-14-4-13-32-27(24)37-29/h2-3,5-10,15-18,34H,4,11-14H2,1H3,(H,36,38)(H2,32,33,35,37)
InChIKeyAETLXVJTNZDQMK-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.10
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]-1-(3-methylphenyl)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-(3-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 59663707) has the molecular formula C30H29FN6O3S and a molecular weight of 572.67 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-(3-methylphenyl)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-(3-methylphenyl)cyclopropane-1-carboxamide
PubChem CID59663707
Molecular FormulaC30H29FN6O3S
Molecular Weight572.67 g/mol
Exact Mass572.20
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-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cccc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3F)CC2)c1
InChIInChI=1S/C30H29FN6O3S/c1-19-5-2-6-21(15-19)30(11-12-30)28(38)36-26-10-9-20(16-25(26)31)24-18-33-29-35-22-7-3-8-23(17-22)41(39,40)34-14-4-13-32-27(24)37-29/h2-3,5-10,15-18,34H,4,11-14H2,1H3,(H,36,38)(H2,32,33,35,37)
InChIKeyAETLXVJTNZDQMK-UHFFFAOYSA-N
XLogP5.10
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.10
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]-1-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)cyclopropane-1-carboxamide (CID 59663707) 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-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)cyclopropane-1-carboxamide is Cc1cccc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3F)CC2)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]-1-(3-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is AETLXVJTNZDQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3S/c1-19-5-2-6-21(15-19)30(11-12-30)28(38)36-26-10-9-20(16-25(26)31)24-18-33-29-35-22-7-3-8-23(17-22)41(39,40)34-14-4-13-32-27(24)37-29/h2-3,5-10,15-18,34H,4,11-14H2,1H3,(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-(3-methylphenyl)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-(3-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 5.10, 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]-1-(3-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59663707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).