N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide

C25H31BrF2N2O — CID 152629871

IUPACN-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide
SMILESCc1c(CC(F)CCCCF)nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)CC2
InChIInChI=1S/C25H31BrF2N2O/c1-16-22(15-19(28)4-2-3-13-27)29-21-6-5-18(26)14-20(21)23(16)24(31)30-25-10-7-17(8-11-25)9-12-25/h5-6,14,17,19H,2-4,7-13,15H2,1H3,(H,30,31)
InChIKeyZDHKIKNQRKLJOW-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.78
Rot. Bonds8

About N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide

N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide (PubChem CID 152629871) has the molecular formula C25H31BrF2N2O and a molecular weight of 493.44 g/mol. Its IUPAC name is N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide
PubChem CID152629871
Molecular FormulaC25H31BrF2N2O
Molecular Weight493.44 g/mol
Exact Mass492.16
IUPAC NameN-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide
SMILESCc1c(CC(F)CCCCF)nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)CC2
InChIInChI=1S/C25H31BrF2N2O/c1-16-22(15-19(28)4-2-3-13-27)29-21-6-5-18(26)14-20(21)23(16)24(31)30-25-10-7-17(8-11-25)9-12-25/h5-6,14,17,19H,2-4,7-13,15H2,1H3,(H,30,31)
InChIKeyZDHKIKNQRKLJOW-UHFFFAOYSA-N
XLogP6.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide?
The IUPAC name of N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide (CID 152629871) is N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide.
What is the SMILES notation for N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide?
The canonical SMILES for N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide is Cc1c(CC(F)CCCCF)nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)CC2.
What is the InChIKey of N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide?
The InChIKey is ZDHKIKNQRKLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrF2N2O/c1-16-22(15-19(28)4-2-3-13-27)29-21-6-5-18(26)14-20(21)23(16)24(31)30-25-10-7-17(8-11-25)9-12-25/h5-6,14,17,19H,2-4,7-13,15H2,1H3,(H,30,31).
What are the key properties of N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide?
N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide has a molecular weight of 493.44 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 152629871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).