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

C36H36F3N5O2 — CID 169131304

IUPAC4-[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
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]5(C)[C@@H](C)CCN5CC=C)nc4c3F)c12
InChIInChI=1S/C36H36F3N5O2/c1-5-12-44-13-11-20(3)36(44,4)19-46-35-41-33-27(34(42-35)43-17-22-8-9-23(18-43)40-22)16-29(38)31(32(33)39)26-15-24(45)14-21-7-10-28(37)25(6-2)30(21)26/h2,5,7,10,14-16,20,22-23,40,45H,1,8-9,11-13,17-19H2,3-4H3/t20-,22-,23+,36-/m0/s1
InChIKeyJFQXLSNNNIGALI-ZWALZLPZSA-N
MW627.71 g/mol
LogP6.16
Rot. Bonds7

About 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

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 (PubChem CID 169131304) has the molecular formula C36H36F3N5O2 and a molecular weight of 627.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID169131304
Molecular FormulaC36H36F3N5O2
Molecular Weight627.71 g/mol
Exact Mass627.28
IUPAC Name4-[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
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]5(C)[C@@H](C)CCN5CC=C)nc4c3F)c12
InChIInChI=1S/C36H36F3N5O2/c1-5-12-44-13-11-20(3)36(44,4)19-46-35-41-33-27(34(42-35)43-17-22-8-9-23(18-43)40-22)16-29(38)31(32(33)39)26-15-24(45)14-21-7-10-28(37)25(6-2)30(21)26/h2,5,7,10,14-16,20,22-23,40,45H,1,8-9,11-13,17-19H2,3-4H3/t20-,22-,23+,36-/m0/s1
InChIKeyJFQXLSNNNIGALI-ZWALZLPZSA-N
XLogP6.16
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170926430
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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methoxypiperidin-1-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170926381
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170926369
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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(1,3-dihydroisoindol-2-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170676450
1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 170676473
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174185047
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174185049
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170676521
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3R,4S)-1,3,4-trimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176883392
methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 174184683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]5(C)[C@@H](C)CCN5CC=C)nc4c3F)c12.
What is the InChIKey of 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?
The InChIKey is JFQXLSNNNIGALI-ZWALZLPZSA-N. The full InChI is InChI=1S/C36H36F3N5O2/c1-5-12-44-13-11-20(3)36(44,4)19-46-35-41-33-27(34(42-35)43-17-22-8-9-23(18-43)40-22)16-29(38)31(32(33)39)26-15-24(45)14-21-7-10-28(37)25(6-2)30(21)26/h2,5,7,10,14-16,20,22-23,40,45H,1,8-9,11-13,17-19H2,3-4H3/t20-,22-,23+,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 627.71 g/mol, XLogP of 6.16, 7 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]-2-[[(2R,3S)-2,3-dimethyl-1-prop-2-enylpyrrolidin-2-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169131304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).