3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile

C26H24ClFN6O2 — CID 167467250

IUPAC3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3c(C)n(C)c4ccc(O)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C26H24ClFN6O2/c1-12-20(21-16(9-29)19(35)7-6-18(21)33(12)2)22-17(27)8-15-24(23(22)28)31-26(36-3)32-25(15)34-10-13-4-5-14(11-34)30-13/h6-8,13-14,30,35H,4-5,10-11H2,1-3H3
InChIKeyALEXCJVYKWHYDU-UHFFFAOYSA-N
MW506.97 g/mol
LogP4.42
Rot. Bonds3

About 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile

3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile (PubChem CID 167467250) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile.

Molecular Properties

Compound Name3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile
PubChem CID167467250
Molecular FormulaC26H24ClFN6O2
Molecular Weight506.97 g/mol
Exact Mass506.16
IUPAC Name3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3c(C)n(C)c4ccc(O)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C26H24ClFN6O2/c1-12-20(21-16(9-29)19(35)7-6-18(21)33(12)2)22-17(27)8-15-24(23(22)28)31-26(36-3)32-25(15)34-10-13-4-5-14(11-34)30-13/h6-8,13-14,30,35H,4-5,10-11H2,1-3H3
InChIKeyALEXCJVYKWHYDU-UHFFFAOYSA-N
XLogP4.42
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile with MolForge

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Related Compounds

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile
CID 167467352
4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167162181
6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 167162168
6-chloro-7-(4-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazoline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166102808
2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile
CID 175990209
(4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine
CID 167467297
5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane
CID 167467198
4-[6-chloro-4-[(5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170117819
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164879091
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170094742
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123845
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol
CID 175854312

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile?
The IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile (CID 167467250) is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile.
What is the SMILES notation for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile?
The canonical SMILES for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile is COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3c(C)n(C)c4ccc(O)c(C#N)c34)c(F)c2n1.
What is the InChIKey of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile?
The InChIKey is ALEXCJVYKWHYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-12-20(21-16(9-29)19(35)7-6-18(21)33(12)2)22-17(27)8-15-24(23(22)28)31-26(36-3)32-25(15)34-10-13-4-5-14(11-34)30-13/h6-8,13-14,30,35H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile?
3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile has a molecular weight of 506.97 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile is sourced from PubChem (CID 167467250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).