1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone

C99H112F3N5O10 — CID 160782277

IUPAC1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone
SMILESCCc1cc2cc(C(=O)C3(F)CCC(OC)CC3)ccc2nc1[11CH3].CCc1cc2cc(C(=O)C3([18F])CCC(OC)CC3)ccc2nc1C.CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1[11CH3].CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1[18F].[3H]c1ccc(CC(=O)c2ccc3nc4c(cc3c2)CCCO4)cc1
InChIInChI=1S/2C20H24FNO2.C20H17NO2.C20H25NO2.C19H22FNO2/c2*1-4-14-11-16-12-15(5-6-18(16)22-13(14)2)19(23)20(21)9-7-17(24-3)8-10-20;22-19(11-14-5-2-1-3-6-14)15-8-9-18-17(12-15)13-16-7-4-10-23-20(16)21-18;1-4-14-11-17-12-16(7-10-19(17)21-13(14)2)20(22)15-5-8-18(23-3)9-6-15;1-3-12-10-15-11-14(6-9-17(15)21-19(12)20)18(22)13-4-7-16(23-2)8-5-13/h2*5-6,11-12,17H,4,7-10H2,1-3H3;1-3,5-6,8-9,12-13H,4,7,10-11H2;7,10-12,15,18H,4-6,8-9H2,1-3H3;6,9-11,13,16H,3-5,7-8H2,1-2H3/i21-1;2-1;1T;2-1;20-1
InChIKeySASSGAQKDCIERB-CQLPKUFMSA-N
MW1587.02 g/mol
LogP21.97
Rot. Bonds19

About 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone

1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone (PubChem CID 160782277) has the molecular formula C99H112F3N5O10 and a molecular weight of 1587.02 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone
PubChem CID160782277
Molecular FormulaC99H112F3N5O10
Molecular Weight1587.02 g/mol
Exact Mass1585.87
IUPAC Name1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone
SMILESCCc1cc2cc(C(=O)C3(F)CCC(OC)CC3)ccc2nc1[11CH3].CCc1cc2cc(C(=O)C3([18F])CCC(OC)CC3)ccc2nc1C.CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1[11CH3].CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1[18F].[3H]c1ccc(CC(=O)c2ccc3nc4c(cc3c2)CCCO4)cc1
InChIInChI=1S/2C20H24FNO2.C20H17NO2.C20H25NO2.C19H22FNO2/c2*1-4-14-11-16-12-15(5-6-18(16)22-13(14)2)19(23)20(21)9-7-17(24-3)8-10-20;22-19(11-14-5-2-1-3-6-14)15-8-9-18-17(12-15)13-16-7-4-10-23-20(16)21-18;1-4-14-11-17-12-16(7-10-19(17)21-13(14)2)20(22)15-5-8-18(23-3)9-6-15;1-3-12-10-15-11-14(6-9-17(15)21-19(12)20)18(22)13-4-7-16(23-2)8-5-13/h2*5-6,11-12,17H,4,7-10H2,1-3H3;1-3,5-6,8-9,12-13H,4,7,10-11H2;7,10-12,15,18H,4-6,8-9H2,1-3H3;6,9-11,13,16H,3-5,7-8H2,1-2H3/i21-1;2-1;1T;2-1;20-1
InChIKeySASSGAQKDCIERB-CQLPKUFMSA-N
XLogP21.97
TPSA195.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.02
LogP ≤ 521.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

Jnj16259685
CID 11313361
R214127
CID 10470232
3-Cyclohexa-1,5-dienyl-1-(3,4-dihydro-2H-1-oxa-9-aza-anthracen-6-yl)-propan-1-one
CID 11347669
1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(2-fluorophenyl)ethanone
CID 21061149
(1-fluoro-4-methoxycyclohexyl)-(8-methyl-3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)methanone
CID 21061157
3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(1-fluoro-4-methoxycyclohexyl)methanone
CID 57634613
1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one
CID 67560908
Tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate
CID 126638830
(2S)-2-(difluoromethyl)-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;(2R)-2-(difluoromethyl)-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;(2R)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;(2S)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 157530214
1-[6-(2,4-Difluorophenyl)-4-methyl-2-pyridinyl]ethanone;1-[6-(2,6-dimethoxy-3-pyridinyl)-2-pyridinyl]ethanone;1-[6-(4-fluorophenoxy)-2-pyridinyl]ethanone;1-[6-(4-fluorophenyl)-2-pyridinyl]ethanone;1-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;1-(6-naphthalen-1-yl-2-pyridinyl)ethanone;1-(3-phenylisoquinolin-1-yl)ethanone;1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
CID 158128430
bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one)
CID 158631045
1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-fluorophenyl)ethanone
CID 10064670

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
The IUPAC name of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone (CID 160782277) is 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone is CCc1cc2cc(C(=O)C3(F)CCC(OC)CC3)ccc2nc1[11CH3].CCc1cc2cc(C(=O)C3([18F])CCC(OC)CC3)ccc2nc1C.CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1[11CH3].CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1[18F].[3H]c1ccc(CC(=O)c2ccc3nc4c(cc3c2)CCCO4)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
The InChIKey is SASSGAQKDCIERB-CQLPKUFMSA-N. The full InChI is InChI=1S/2C20H24FNO2.C20H17NO2.C20H25NO2.C19H22FNO2/c2*1-4-14-11-16-12-15(5-6-18(16)22-13(14)2)19(23)20(21)9-7-17(24-3)8-10-20;22-19(11-14-5-2-1-3-6-14)15-8-9-18-17(12-15)13-16-7-4-10-23-20(16)21-18;1-4-14-11-17-12-16(7-10-19(17)21-13(14)2)20(22)15-5-8-18(23-3)9-6-15;1-3-12-10-15-11-14(6-9-17(15)21-19(12)20)18(22)13-4-7-16(23-2)8-5-13/h2*5-6,11-12,17H,4,7-10H2,1-3H3;1-3,5-6,8-9,12-13H,4,7,10-11H2;7,10-12,15,18H,4-6,8-9H2,1-3H3;6,9-11,13,16H,3-5,7-8H2,1-2H3/i21-1;2-1;1T;2-1;20-1.
What are the key properties of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone has a molecular weight of 1587.02 g/mol, XLogP of 21.97, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-(4-tritiophenyl)ethanone;(3-ethyl-2-(18F)fluoroquinolin-6-yl)-(4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(1-fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-methylquinolin-6-yl)-(1-(18F)fluoro-4-methoxycyclohexyl)methanone;(3-ethyl-2-(111C)methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 160782277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).