4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide

C19H22ClF2N3O3 — CID 129247358

IUPAC4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide
SMILESC[N+](C)([O-])C1CCC(NC(=O)c2cnc3cc(OC(F)F)c(Cl)cc3c2)CC1
InChIInChI=1S/C19H22ClF2N3O3/c1-25(2,27)14-5-3-13(4-6-14)24-18(26)12-7-11-8-15(20)17(28-19(21)22)9-16(11)23-10-12/h7-10,13-14,19H,3-6H2,1-2H3,(H,24,26)
InChIKeyPQZBIRFWVWMEOF-UHFFFAOYSA-N
MW413.85 g/mol
LogP4.10
Rot. Bonds5

About 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide

4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide (PubChem CID 129247358) has the molecular formula C19H22ClF2N3O3 and a molecular weight of 413.85 g/mol. Its IUPAC name is 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide.

Molecular Properties

Compound Name4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide
PubChem CID129247358
Molecular FormulaC19H22ClF2N3O3
Molecular Weight413.85 g/mol
Exact Mass413.13
IUPAC Name4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide
SMILESC[N+](C)([O-])C1CCC(NC(=O)c2cnc3cc(OC(F)F)c(Cl)cc3c2)CC1
InChIInChI=1S/C19H22ClF2N3O3/c1-25(2,27)14-5-3-13(4-6-14)24-18(26)12-7-11-8-15(20)17(28-19(21)22)9-16(11)23-10-12/h7-10,13-14,19H,3-6H2,1-2H3,(H,24,26)
InChIKeyPQZBIRFWVWMEOF-UHFFFAOYSA-N
XLogP4.10
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-7-(difluoromethoxy)-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]quinoline-3-carboxamide
CID 129247820
6-chloro-7-(difluoromethoxy)quinoline-3-carboxamide;ethane
CID 145333231
N-[4-(2,2-difluoroethylamino)cyclohexyl]-7-(difluoromethoxy)-6-fluoroquinoline-3-carboxamide
CID 129247875
7-(difluoromethoxy)-6-fluoro-N-(4-morpholin-4-ylcyclohexyl)quinoline-3-carboxamide
CID 129247417
7-(difluoromethoxy)-N-[3-[[(2R)-1,1-difluoropropan-2-yl]amino]cyclobutyl]-6-fluoroquinoline-3-carboxamide
CID 129247506
7-(difluoromethoxy)-6-fluoro-N-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclohexyl]quinoline-3-carboxamide;molecular hydrogen
CID 159851754
6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 129247343
6-chloro-7-(2-fluoropropan-2-yl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 129247336
7-(difluoromethoxy)-N-[4-(2-hydroxypropoxy)cyclohexyl]quinoline-3-carboxamide
CID 129247348
N-[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]piperidin-4-yl]-6-chloro-7-methoxyquinoline-3-carboxamide
CID 129276284
7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide
CID 163900375
7-fluoro-N-(4-methylcyclohexyl)quinoline-3-carboxamide
CID 22136439

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide?
The IUPAC name of 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide (CID 129247358) is 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide.
What is the SMILES notation for 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide?
The canonical SMILES for 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide is C[N+](C)([O-])C1CCC(NC(=O)c2cnc3cc(OC(F)F)c(Cl)cc3c2)CC1.
What is the InChIKey of 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide?
The InChIKey is PQZBIRFWVWMEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O3/c1-25(2,27)14-5-3-13(4-6-14)24-18(26)12-7-11-8-15(20)17(28-19(21)22)9-16(11)23-10-12/h7-10,13-14,19H,3-6H2,1-2H3,(H,24,26).
What are the key properties of 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide?
4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide has a molecular weight of 413.85 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide is sourced from PubChem (CID 129247358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).