N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide

C30H30F2N2O2 — CID 71546016

IUPACN-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C1CCCCC1
InChIInChI=1S/C30H30F2N2O2/c1-18(19-5-3-2-4-6-19)33-30(36)22-10-8-20-7-9-21-15-24(12-13-25(21)29(35)26(20)16-22)34-28-14-11-23(31)17-27(28)32/h8,10-19,34H,2-7,9H2,1H3,(H,33,36)/t18-/m1/s1
InChIKeyNEJZUHQTRAKBDF-GOSISDBHSA-N
MW488.58 g/mol
LogP6.74
Rot. Bonds5

About N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide

N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide (PubChem CID 71546016) has the molecular formula C30H30F2N2O2 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
PubChem CID71546016
Molecular FormulaC30H30F2N2O2
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC NameN-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C1CCCCC1
InChIInChI=1S/C30H30F2N2O2/c1-18(19-5-3-2-4-6-19)33-30(36)22-10-8-20-7-9-21-15-24(12-13-25(21)29(35)26(20)16-22)34-28-14-11-23(31)17-27(28)32/h8,10-19,34H,2-7,9H2,1H3,(H,33,36)/t18-/m1/s1
InChIKeyNEJZUHQTRAKBDF-GOSISDBHSA-N
XLogP6.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide?
The IUPAC name of N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide (CID 71546016) is N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide?
The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide?
The InChIKey is NEJZUHQTRAKBDF-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30F2N2O2/c1-18(19-5-3-2-4-6-19)33-30(36)22-10-8-20-7-9-21-15-24(12-13-25(21)29(35)26(20)16-22)34-28-14-11-23(31)17-27(28)32/h8,10-19,34H,2-7,9H2,1H3,(H,33,36)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide?
N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide is sourced from PubChem (CID 71546016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).