acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one

C54H62F2N5O6P — CID 159091469

IUPACacetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one
SMILESCC#N.COP(=O)(CC(=O)CCCCc1ccc2c(n1)CCCC2)OC.COc1cnc2cc(F)ccc2c1.O=C(/C=C/c1cnc2cc(F)ccc2c1)CCCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C25H25FN2O.C17H26NO4P.C10H8FNO.C2H3N/c26-21-12-10-20-15-18(17-27-25(20)16-21)9-14-23(29)7-3-2-6-22-13-11-19-5-1-4-8-24(19)28-22;1-21-23(20,22-2)13-16(19)9-5-4-8-15-12-11-14-7-3-6-10-17(14)18-15;1-13-9-4-7-2-3-8(11)5-10(7)12-6-9;1-2-3/h9-17H,1-8H2;11-12H,3-10,13H2,1-2H3;2-6H,1H3;1H3/b14-9+;;;
InChIKeyKCCQLRKXBVIHOI-LQFHBUQSSA-N
MW946.09 g/mol
LogP12.28
Rot. Bonds17

About acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one

acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one (PubChem CID 159091469) has the molecular formula C54H62F2N5O6P and a molecular weight of 946.09 g/mol. Its IUPAC name is acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one.

Molecular Properties

Compound Nameacetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one
PubChem CID159091469
Molecular FormulaC54H62F2N5O6P
Molecular Weight946.09 g/mol
Exact Mass945.44
IUPAC Nameacetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one
SMILESCC#N.COP(=O)(CC(=O)CCCCc1ccc2c(n1)CCCC2)OC.COc1cnc2cc(F)ccc2c1.O=C(/C=C/c1cnc2cc(F)ccc2c1)CCCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C25H25FN2O.C17H26NO4P.C10H8FNO.C2H3N/c26-21-12-10-20-15-18(17-27-25(20)16-21)9-14-23(29)7-3-2-6-22-13-11-19-5-1-4-8-24(19)28-22;1-21-23(20,22-2)13-16(19)9-5-4-8-15-12-11-14-7-3-6-10-17(14)18-15;1-13-9-4-7-2-3-8(11)5-10(7)12-6-9;1-2-3/h9-17H,1-8H2;11-12H,3-10,13H2,1-2H3;2-6H,1H3;1H3/b14-9+;;;
InChIKeyKCCQLRKXBVIHOI-LQFHBUQSSA-N
XLogP12.28
TPSA154.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.09
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one with MolForge

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Related Compounds

1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one
CID 123151596
(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 159102144
7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one
CID 123798988
CID 157215227
CID 157215227
(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol
CID 157113050
3-(7-methylquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 157320941
1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one
CID 158030932
chloroform;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;dioxomanganese;ethyl (E)-3-furo[2,3-b]pyridin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;furo[2,3-b]pyridine-5-carbaldehyde;furo[2,3-b]pyridin-5-ylmethanol;(E)-1-furo[2,3-b]pyridin-5-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one;3-furo[2,3-b]pyridin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 161202743
2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 159471865
6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)hexanenitrile
CID 13133503
(3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70091213
2-(3,3-difluoro-7-methoxyheptyl)-5,6,7,8-tetrahydroquinoline
CID 158440879

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one?
The IUPAC name of acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one (CID 159091469) is acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one.
What is the SMILES notation for acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one?
The canonical SMILES for acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one is CC#N.COP(=O)(CC(=O)CCCCc1ccc2c(n1)CCCC2)OC.COc1cnc2cc(F)ccc2c1.O=C(/C=C/c1cnc2cc(F)ccc2c1)CCCCc1ccc2c(n1)CCCC2.
What is the InChIKey of acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one?
The InChIKey is KCCQLRKXBVIHOI-LQFHBUQSSA-N. The full InChI is InChI=1S/C25H25FN2O.C17H26NO4P.C10H8FNO.C2H3N/c26-21-12-10-20-15-18(17-27-25(20)16-21)9-14-23(29)7-3-2-6-22-13-11-19-5-1-4-8-24(19)28-22;1-21-23(20,22-2)13-16(19)9-5-4-8-15-12-11-14-7-3-6-10-17(14)18-15;1-13-9-4-7-2-3-8(11)5-10(7)12-6-9;1-2-3/h9-17H,1-8H2;11-12H,3-10,13H2,1-2H3;2-6H,1H3;1H3/b14-9+;;;.
What are the key properties of acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one?
acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one has a molecular weight of 946.09 g/mol, XLogP of 12.28, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one is sourced from PubChem (CID 159091469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).