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]-2-hydroxyethanone

C32H34FN5O4 — CID 162765954

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]-2-hydroxyethanone
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C32H34FN5O4/c1-36-12-4-6-22(36)18-42-32-34-30-26(31(35-32)37-15-20-8-9-21(16-37)38(20)28(41)17-39)11-10-25(29(30)33)27-14-23(40)13-19-5-2-3-7-24(19)27/h2-3,5,7,10-11,13-14,20-22,39-40H,4,6,8-9,12,15-18H2,1H3/t20?,21?,22-/m0/s1
InChIKeyXBUNLBWBGHOWJQ-HRTMPFAESA-N
MW571.65 g/mol
LogP3.94
Rot. Bonds6

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]-2-hydroxyethanone

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]-2-hydroxyethanone (PubChem CID 162765954) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 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]-2-hydroxyethanone.

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]-2-hydroxyethanone
PubChem CID162765954
Molecular FormulaC32H34FN5O4
Molecular Weight571.65 g/mol
Exact Mass571.26
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]-2-hydroxyethanone
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C32H34FN5O4/c1-36-12-4-6-22(36)18-42-32-34-30-26(31(35-32)37-15-20-8-9-21(16-37)38(20)28(41)17-39)11-10-25(29(30)33)27-14-23(40)13-19-5-2-3-7-24(19)27/h2-3,5,7,10-11,13-14,20-22,39-40H,4,6,8-9,12,15-18H2,1H3/t20?,21?,22-/m0/s1
InChIKeyXBUNLBWBGHOWJQ-HRTMPFAESA-N
XLogP3.94
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.94
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]-2-hydroxyethanone 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
(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
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]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 168297877
US11453683, Example 27
CID 156124779
US11453683, Example 156
CID 156124875
US11453683, Example 12
CID 156124955

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]-2-hydroxyethanone?
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]-2-hydroxyethanone (CID 162765954) 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]-2-hydroxyethanone.
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]-2-hydroxyethanone?
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]-2-hydroxyethanone is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CO)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]-2-hydroxyethanone?
The InChIKey is XBUNLBWBGHOWJQ-HRTMPFAESA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-36-12-4-6-22(36)18-42-32-34-30-26(31(35-32)37-15-20-8-9-21(16-37)38(20)28(41)17-39)11-10-25(29(30)33)27-14-23(40)13-19-5-2-3-7-24(19)27/h2-3,5,7,10-11,13-14,20-22,39-40H,4,6,8-9,12,15-18H2,1H3/t20?,21?,22-/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]-2-hydroxyethanone?
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]-2-hydroxyethanone has a molecular weight of 571.65 g/mol, XLogP of 3.94, 6 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]-2-hydroxyethanone is sourced from PubChem (CID 162765954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).