ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide

C48H47F6N5O8 — CID 161045499

IUPACethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide
SMILESCCOC(=O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1.CON(C)C(=O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C24H24F3N3O4.C24H23F3N2O4/c1-29(33-2)24(32)14-3-5-16(6-4-14)34-17-7-8-22-18(11-17)23(31)28-13-30(22)12-19-20(26)9-15(25)10-21(19)27;1-2-32-24(31)14-3-5-16(6-4-14)33-17-7-8-22-18(11-17)23(30)28-13-29(22)12-19-20(26)9-15(25)10-21(19)27/h7-11,13-14,16H,3-6,12H2,1-2H3;7-11,13-14,16H,2-6,12H2,1H3
InChIKeyUBLHNSMLXXQFMR-UHFFFAOYSA-N
MW935.92 g/mol
LogP8.18
Rot. Bonds12

About ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide

ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide (PubChem CID 161045499) has the molecular formula C48H47F6N5O8 and a molecular weight of 935.92 g/mol. Its IUPAC name is ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nameethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide
PubChem CID161045499
Molecular FormulaC48H47F6N5O8
Molecular Weight935.92 g/mol
Exact Mass935.33
IUPAC Nameethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide
SMILESCCOC(=O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1.CON(C)C(=O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C24H24F3N3O4.C24H23F3N2O4/c1-29(33-2)24(32)14-3-5-16(6-4-14)34-17-7-8-22-18(11-17)23(31)28-13-30(22)12-19-20(26)9-15(25)10-21(19)27;1-2-32-24(31)14-3-5-16(6-4-14)33-17-7-8-22-18(11-17)23(30)28-13-29(22)12-19-20(26)9-15(25)10-21(19)27/h7-11,13-14,16H,3-6,12H2,1-2H3;7-11,13-14,16H,2-6,12H2,1H3
InChIKeyUBLHNSMLXXQFMR-UHFFFAOYSA-N
XLogP8.18
TPSA144.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.92
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide with MolForge

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Related Compounds

2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid
CID 123680773
4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid
CID 123409729
ethyl 4-[3-fluoro-4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 59179732
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
ethyl 3-(2,4,6-trifluorophenoxy)cyclobutane-1-carboxylate
CID 142550431
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[2-(7-fluoro-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 40743560
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate
CID 86642054
ethyl 1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
CID 158808959
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113
ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
CID 160684392

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide?
The IUPAC name of ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide (CID 161045499) is ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide.
What is the SMILES notation for ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide?
The canonical SMILES for ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide is CCOC(=O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1.CON(C)C(=O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1.
What is the InChIKey of ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide?
The InChIKey is UBLHNSMLXXQFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4.C24H23F3N2O4/c1-29(33-2)24(32)14-3-5-16(6-4-14)34-17-7-8-22-18(11-17)23(31)28-13-30(22)12-19-20(26)9-15(25)10-21(19)27;1-2-32-24(31)14-3-5-16(6-4-14)33-17-7-8-22-18(11-17)23(30)28-13-29(22)12-19-20(26)9-15(25)10-21(19)27/h7-11,13-14,16H,3-6,12H2,1-2H3;7-11,13-14,16H,2-6,12H2,1H3.
What are the key properties of ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide?
ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide has a molecular weight of 935.92 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide is sourced from PubChem (CID 161045499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).