4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C37H36F3N5O2 — CID 174184196

IUPAC4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC(c6ccncc6)C5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12
InChIInChI=1S/C37H36F3N5O2/c1-3-26-29(38)6-5-23-13-25(46)14-27(31(23)26)32-30(39)15-28-34(33(32)40)42-36(47-20-37-9-4-12-45(37)17-21(2)16-37)43-35(28)44-18-24(19-44)22-7-10-41-11-8-22/h5-8,10-11,13-15,21,24,46H,3-4,9,12,16-20H2,1-2H3/t21-,37+/m1/s1
InChIKeyLSCBJMGTZNPOLA-QGHNGAMPSA-N
MW639.72 g/mol
LogP7.39
Rot. Bonds7

About 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 174184196) has the molecular formula C37H36F3N5O2 and a molecular weight of 639.72 g/mol. Its IUPAC name is 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID174184196
Molecular FormulaC37H36F3N5O2
Molecular Weight639.72 g/mol
Exact Mass639.28
IUPAC Name4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC(c6ccncc6)C5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12
InChIInChI=1S/C37H36F3N5O2/c1-3-26-29(38)6-5-23-13-25(46)14-27(31(23)26)32-30(39)15-28-34(33(32)40)42-36(47-20-37-9-4-12-45(37)17-21(2)16-37)43-35(28)44-18-24(19-44)22-7-10-41-11-8-22/h5-8,10-11,13-15,21,24,46H,3-4,9,12,16-20H2,1-2H3/t21-,37+/m1/s1
InChIKeyLSCBJMGTZNPOLA-QGHNGAMPSA-N
XLogP7.39
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

(6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 174184153
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,5-oxazocan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175635108
(5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 169153713
4-[4-(3,5-dimethylpiperidin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 164534749
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 166102758
4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 175635049
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
5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 175637458
5-ethyl-6-fluoro-4-[8-fluoro-4-(3-hydroxyphenyl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175635115
5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175636935
(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 171062980
(1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octane-6,7-diol
CID 175977223

Frequently Asked Questions

What is the IUPAC name of 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 174184196) is 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC(c6ccncc6)C5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12.
What is the InChIKey of 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is LSCBJMGTZNPOLA-QGHNGAMPSA-N. The full InChI is InChI=1S/C37H36F3N5O2/c1-3-26-29(38)6-5-23-13-25(46)14-27(31(23)26)32-30(39)15-28-34(33(32)40)42-36(47-20-37-9-4-12-45(37)17-21(2)16-37)43-35(28)44-18-24(19-44)22-7-10-41-11-8-22/h5-8,10-11,13-15,21,24,46H,3-4,9,12,16-20H2,1-2H3/t21-,37+/m1/s1.
What are the key properties of 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 639.72 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174184196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).