[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 162766091

IUPAC[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(N2CC3CCC(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-JYFNXRQWSA-N
MW610.73 g/mol
LogP4.70
Rot. Bonds6

About [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

[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 162766091) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is [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[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 CID162766091
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Name[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(N2CC3CCC(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-JYFNXRQWSA-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 [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

4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 156117314
US11453683, Example 2
CID 155211114
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 156124864
8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166628526
4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 156405097
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 165163004
US11453683, Example 109
CID 156124696
US11453683, Example 314
CID 156124730
US11453683, Example 259
CID 156124940
US11453683, Example 441
CID 156125293
US11453683, Example 433
CID 156125355
US11453683, Example 434
CID 156125356

Frequently Asked Questions

What is the IUPAC name of [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 [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 162766091) is [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 [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 [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(N2CC3CCC(C2)N3C(=O)[C@H]2CCCN2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of [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-JYFNXRQWSA-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 [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?
[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 [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 162766091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).