4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C35H37F4N5O2 — CID 176883165

IUPAC4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]5(C)CN(C)CC/C5=C\F)nc4c3F)c12
InChIInChI=1S/C35H37F4N5O2/c1-4-24-27(37)8-5-19-11-23(45)12-25(29(19)24)30-28(38)13-26-32(31(30)39)41-34(42-33(26)44-15-21-6-7-22(16-44)40-21)46-18-35(2)17-43(3)10-9-20(35)14-36/h5,8,11-14,21-22,40,45H,4,6-7,9-10,15-18H2,1-3H3/b20-14+/t21-,22+,35-/m0/s1
InChIKeyRSGUNCNIYVIXOI-DLZNVQLDSA-N
MW635.71 g/mol
LogP6.65
Rot. Bonds6

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 176883165) has the molecular formula C35H37F4N5O2 and a molecular weight of 635.71 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID176883165
Molecular FormulaC35H37F4N5O2
Molecular Weight635.71 g/mol
Exact Mass635.29
IUPAC Name4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]5(C)CN(C)CC/C5=C\F)nc4c3F)c12
InChIInChI=1S/C35H37F4N5O2/c1-4-24-27(37)8-5-19-11-23(45)12-25(29(19)24)30-28(38)13-26-32(31(30)39)41-34(42-33(26)44-15-21-6-7-22(16-44)40-21)46-18-35(2)17-43(3)10-9-20(35)14-36/h5,8,11-14,21-22,40,45H,4,6-7,9-10,15-18H2,1-3H3/b20-14+/t21-,22+,35-/m0/s1
InChIKeyRSGUNCNIYVIXOI-DLZNVQLDSA-N
XLogP6.65
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171478904
4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174184960
6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
CID 176883313
4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 174183560
8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 174183832
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,3S)-2,3-dimethyl-1-prop-2-enylpyrrolidin-2-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 169131304
4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 178065423
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 166102871
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174183916
4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174183793
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170926383
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174183821

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 176883165) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]5(C)CN(C)CC/C5=C\F)nc4c3F)c12.
What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is RSGUNCNIYVIXOI-DLZNVQLDSA-N. The full InChI is InChI=1S/C35H37F4N5O2/c1-4-24-27(37)8-5-19-11-23(45)12-25(29(19)24)30-28(38)13-26-32(31(30)39)41-34(42-33(26)44-15-21-6-7-22(16-44)40-21)46-18-35(2)17-43(3)10-9-20(35)14-36/h5,8,11-14,21-22,40,45H,4,6-7,9-10,15-18H2,1-3H3/b20-14+/t21-,22+,35-/m0/s1.
What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 635.71 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176883165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).