[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone

C35H39FN6O3 — CID 167400081

IUPAC[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)[C@H]2CCCN2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C35H39FN6O3/c1-40-15-5-7-24(40)20-45-35-38-32-28(13-12-27(31(32)36)29-17-25(43)16-21-6-2-3-8-26(21)29)33(39-35)41-18-22-10-11-23(19-41)42(22)34(44)30-9-4-14-37-30/h2-3,6,8,12-13,16-17,22-24,30,37,43H,4-5,7,9-11,14-15,18-20H2,1H3/t22-,23+,24-,30+/m0/s1
InChIKeyOOBBRNZRGSOQMQ-WUBQMYJQSA-N
MW610.73 g/mol
LogP4.70
Rot. Bonds6

About [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone

[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 167400081) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID167400081
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Name[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)[C@H]2CCCN2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C35H39FN6O3/c1-40-15-5-7-24(40)20-45-35-38-32-28(13-12-27(31(32)36)29-17-25(43)16-21-6-2-3-8-26(21)29)33(39-35)41-18-22-10-11-23(19-41)42(22)34(44)30-9-4-14-37-30/h2-3,6,8,12-13,16-17,22-24,30,37,43H,4-5,7,9-11,14-15,18-20H2,1H3/t22-,23+,24-,30+/m0/s1
InChIKeyOOBBRNZRGSOQMQ-WUBQMYJQSA-N
XLogP4.70
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone with MolForge

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Related Compounds

3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 162766236
(1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 167399854
2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide
CID 162765968
4-[4-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170683507
3-[(1R,5S)-3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
CID 167400022
5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 162765942
methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate
CID 167400331
4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878662
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 167400139
4-[4-[3-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157455
carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 167695117

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 167400081) is [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone is CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)[C@H]2CCCN2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is OOBBRNZRGSOQMQ-WUBQMYJQSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-40-15-5-7-24(40)20-45-35-38-32-28(13-12-27(31(32)36)29-17-25(43)16-21-6-2-3-8-26(21)29)33(39-35)41-18-22-10-11-23(19-41)42(22)34(44)30-9-4-14-37-30/h2-3,6,8,12-13,16-17,22-24,30,37,43H,4-5,7,9-11,14-15,18-20H2,1H3/t22-,23+,24-,30+/m0/s1.
What are the key properties of [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 610.73 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 167400081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).