2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid

C22H25F2N3O4 — CID 175636733

IUPAC2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESC[C@@]12CC[C@H](CN(c3nc(OCC4(CO)CC4C(=O)O)nc4c(F)cc(F)cc34)C1)C2
InChIInChI=1S/C22H25F2N3O4/c1-21-3-2-12(6-21)8-27(9-21)18-14-4-13(23)5-16(24)17(14)25-20(26-18)31-11-22(10-28)7-15(22)19(29)30/h4-5,12,15,28H,2-3,6-11H2,1H3,(H,29,30)/t12-,15?,21-,22?/m0/s1
InChIKeyHDTYFCWGPXNFCD-BLHLRRTOSA-N
MW433.46 g/mol
LogP3.00
Rot. Bonds6

About 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid

2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 175636733) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID175636733
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESC[C@@]12CC[C@H](CN(c3nc(OCC4(CO)CC4C(=O)O)nc4c(F)cc(F)cc34)C1)C2
InChIInChI=1S/C22H25F2N3O4/c1-21-3-2-12(6-21)8-27(9-21)18-14-4-13(23)5-16(24)17(14)25-20(26-18)31-11-22(10-28)7-15(22)19(29)30/h4-5,12,15,28H,2-3,6-11H2,1H3,(H,29,30)/t12-,15?,21-,22?/m0/s1
InChIKeyHDTYFCWGPXNFCD-BLHLRRTOSA-N
XLogP3.00
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline
CID 175636826
tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769659
tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769885
7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline
CID 175636801
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
5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol
CID 175637468
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769874
tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170623934
7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline
CID 171769786
7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-(methoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine
CID 175977793
tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926095
4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 171769932

Frequently Asked Questions

What is the IUPAC name of 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 175636733) is 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid is C[C@@]12CC[C@H](CN(c3nc(OCC4(CO)CC4C(=O)O)nc4c(F)cc(F)cc34)C1)C2.
What is the InChIKey of 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is HDTYFCWGPXNFCD-BLHLRRTOSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-21-3-2-12(6-21)8-27(9-21)18-14-4-13(23)5-16(24)17(14)25-20(26-18)31-11-22(10-28)7-15(22)19(29)30/h4-5,12,15,28H,2-3,6-11H2,1H3,(H,29,30)/t12-,15?,21-,22?/m0/s1.
What are the key properties of 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,8-difluoro-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175636733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).