1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane

C46H68FN4O3P — CID 172596412

IUPAC1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane
SMILESC/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCC(O)C3)c2\1.CP
InChIInChI=1S/C45H63FN4O3.CH5P/c1-9-14-16-17-23-45(8,22-15-10-2)28-53-44-48-41-30(7)38(36-26-33(52)25-31-20-21-37(46)34(12-4)39(31)36)42(47-29(6)11-3)35(13-5)40(41)43(49-44)50-24-18-19-32(51)27-50;1-2/h13,20-21,25-26,29,32,51-52H,9-12,14-19,22-24,27-28H2,1-8H3;2H2,1H3/b35-13-,47-42+;
InChIKeyCIMLVXIVKJDCOH-YCALKZGTSA-N
MW775.05 g/mol
LogP11.62
Rot. Bonds16

About 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane

1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane (PubChem CID 172596412) has the molecular formula C46H68FN4O3P and a molecular weight of 775.05 g/mol. Its IUPAC name is 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane.

Molecular Properties

Compound Name1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane
PubChem CID172596412
Molecular FormulaC46H68FN4O3P
Molecular Weight775.05 g/mol
Exact Mass774.50
IUPAC Name1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane
SMILESC/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCC(O)C3)c2\1.CP
InChIInChI=1S/C45H63FN4O3.CH5P/c1-9-14-16-17-23-45(8,22-15-10-2)28-53-44-48-41-30(7)38(36-26-33(52)25-31-20-21-37(46)34(12-4)39(31)36)42(47-29(6)11-3)35(13-5)40(41)43(49-44)50-24-18-19-32(51)27-50;1-2/h13,20-21,25-26,29,32,51-52H,9-12,14-19,22-24,27-28H2,1-8H3;2H2,1H3/b35-13-,47-42+;
InChIKeyCIMLVXIVKJDCOH-YCALKZGTSA-N
XLogP11.62
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.05
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine
CID 172596468
1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]piperidine-4-carbonitrile
CID 172596174
1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol
CID 172596132
1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
CID 172596219
ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane
CID 172596453
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596345
4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane
CID 172596443
4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596432
4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596444
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
CID 171786062
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170957051

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane?
The IUPAC name of 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane (CID 172596412) is 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane.
What is the SMILES notation for 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane?
The canonical SMILES for 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane is C/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCC(O)C3)c2\1.CP.
What is the InChIKey of 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane?
The InChIKey is CIMLVXIVKJDCOH-YCALKZGTSA-N. The full InChI is InChI=1S/C45H63FN4O3.CH5P/c1-9-14-16-17-23-45(8,22-15-10-2)28-53-44-48-41-30(7)38(36-26-33(52)25-31-20-21-37(46)34(12-4)39(31)36)42(47-29(6)11-3)35(13-5)40(41)43(49-44)50-24-18-19-32(51)27-50;1-2/h13,20-21,25-26,29,32,51-52H,9-12,14-19,22-24,27-28H2,1-8H3;2H2,1H3/b35-13-,47-42+;.
What are the key properties of 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane?
1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane has a molecular weight of 775.05 g/mol, XLogP of 11.62, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane is sourced from PubChem (CID 172596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).