1-[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]-3-hydroxypropan-1-one

C33H36FN5O4 — CID 162765926

IUPAC1-[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]-3-hydroxypropan-1-one
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CCO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C33H36FN5O4/c1-37-13-4-6-23(37)19-43-33-35-31-27(32(36-33)38-17-21-8-9-22(18-38)39(21)29(42)12-14-40)11-10-26(30(31)34)28-16-24(41)15-20-5-2-3-7-25(20)28/h2-3,5,7,10-11,15-16,21-23,40-41H,4,6,8-9,12-14,17-19H2,1H3/t21?,22?,23-/m0/s1
InChIKeyYRJBSDUJZHJRHD-VNXZQDSDSA-N
MW585.68 g/mol
LogP4.33
Rot. Bonds7

About 1-[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]-3-hydroxypropan-1-one

1-[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]-3-hydroxypropan-1-one (PubChem CID 162765926) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[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]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[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]-3-hydroxypropan-1-one
PubChem CID162765926
Molecular FormulaC33H36FN5O4
Molecular Weight585.68 g/mol
Exact Mass585.28
IUPAC Name1-[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]-3-hydroxypropan-1-one
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CCO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C33H36FN5O4/c1-37-13-4-6-23(37)19-43-33-35-31-27(32(36-33)38-17-21-8-9-22(18-38)39(21)29(42)12-14-40)11-10-26(30(31)34)28-16-24(41)15-20-5-2-3-7-25(20)28/h2-3,5,7,10-11,15-16,21-23,40-41H,4,6,8-9,12-14,17-19H2,1H3/t21?,22?,23-/m0/s1
InChIKeyYRJBSDUJZHJRHD-VNXZQDSDSA-N
XLogP4.33
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[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]-3-hydroxypropan-1-one with MolForge

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Related Compounds

(S)-1-(4-(7-(3-Hydroxynaphthalen-1-yl)-2-((1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 132163222
KRAS inhibitor-21
CID 146389359
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
US20230339981, Example 52
CID 169315325
US20230339981, Example 128
CID 169315568
1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166633301
US11453683, Example 12
CID 156124955
US20230348495, Example 15
CID 156405047
US20230348495, Example 17
CID 156405071
US20230348495, Example 19
CID 156405077
US20230348495, Example 16
CID 156405105
2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793420

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-hydroxypropan-1-one?
The IUPAC name of 1-[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]-3-hydroxypropan-1-one (CID 162765926) is 1-[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]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[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]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[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]-3-hydroxypropan-1-one is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CCO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 1-[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]-3-hydroxypropan-1-one?
The InChIKey is YRJBSDUJZHJRHD-VNXZQDSDSA-N. The full InChI is InChI=1S/C33H36FN5O4/c1-37-13-4-6-23(37)19-43-33-35-31-27(32(36-33)38-17-21-8-9-22(18-38)39(21)29(42)12-14-40)11-10-26(30(31)34)28-16-24(41)15-20-5-2-3-7-25(20)28/h2-3,5,7,10-11,15-16,21-23,40-41H,4,6,8-9,12-14,17-19H2,1H3/t21?,22?,23-/m0/s1.
What are the key properties of 1-[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]-3-hydroxypropan-1-one?
1-[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]-3-hydroxypropan-1-one has a molecular weight of 585.68 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-hydroxypropan-1-one is sourced from PubChem (CID 162765926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).