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-(1-methylpyrazol-4-yl)ethanone

C36H38FN7O3 — CID 162765828

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-(1-methylpyrazol-4-yl)ethanone
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)Cc2cnn(C)c2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C36H38FN7O3/c1-41-13-5-7-26(41)21-47-36-39-34-30(12-11-29(33(34)37)31-16-27(45)15-23-6-3-4-8-28(23)31)35(40-36)43-19-24-9-10-25(20-43)44(24)32(46)14-22-17-38-42(2)18-22/h3-4,6,8,11-12,15-18,24-26,45H,5,7,9-10,13-14,19-21H2,1-2H3/t24?,25?,26-/m0/s1
InChIKeyDRMNXYUHWSKKRL-WNMGUVTHSA-N
MW635.74 g/mol
LogP4.92
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]-2-(1-methylpyrazol-4-yl)ethanone

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-(1-methylpyrazol-4-yl)ethanone (PubChem CID 162765828) has the molecular formula C36H38FN7O3 and a molecular weight of 635.74 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-(1-methylpyrazol-4-yl)ethanone.

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-(1-methylpyrazol-4-yl)ethanone
PubChem CID162765828
Molecular FormulaC36H38FN7O3
Molecular Weight635.74 g/mol
Exact Mass635.30
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-(1-methylpyrazol-4-yl)ethanone
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)Cc2cnn(C)c2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C36H38FN7O3/c1-41-13-5-7-26(41)21-47-36-39-34-30(12-11-29(33(34)37)31-16-27(45)15-23-6-3-4-8-28(23)31)35(40-36)43-19-24-9-10-25(20-43)44(24)32(46)14-22-17-38-42(2)18-22/h3-4,6,8,11-12,15-18,24-26,45H,5,7,9-10,13-14,19-21H2,1-2H3/t24?,25?,26-/m0/s1
InChIKeyDRMNXYUHWSKKRL-WNMGUVTHSA-N
XLogP4.92
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1-methylpyrazol-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
US11453683, Example 12
CID 156124955
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
2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793583
(2S)-1-[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]pyrrolidine-2-carboxamide
CID 167468939
US20250019387, Example 158
CID 168260839
US20250019387, Example 240
CID 168261050
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170683503
US20240270758, Example Z11
CID 171590863
1-[(2R)-4-[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]-2-methylpiperazin-1-yl]ethanone
CID 171767069
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171767157

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-(1-methylpyrazol-4-yl)ethanone?
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-(1-methylpyrazol-4-yl)ethanone (CID 162765828) 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-(1-methylpyrazol-4-yl)ethanone.
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-(1-methylpyrazol-4-yl)ethanone?
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-(1-methylpyrazol-4-yl)ethanone is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)Cc2cnn(C)c2)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-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is DRMNXYUHWSKKRL-WNMGUVTHSA-N. The full InChI is InChI=1S/C36H38FN7O3/c1-41-13-5-7-26(41)21-47-36-39-34-30(12-11-29(33(34)37)31-16-27(45)15-23-6-3-4-8-28(23)31)35(40-36)43-19-24-9-10-25(20-43)44(24)32(46)14-22-17-38-42(2)18-22/h3-4,6,8,11-12,15-18,24-26,45H,5,7,9-10,13-14,19-21H2,1-2H3/t24?,25?,26-/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-(1-methylpyrazol-4-yl)ethanone?
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-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 635.74 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 162765828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).