6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol

C23H20ClF4N3O2 — CID 68679217

IUPAC6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
SMILESCOc1c(Cl)ccc2c1C1(CC1)CC(O)(C(F)(F)F)C2Nc1ccc(F)c2nc(C)ncc12
InChIInChI=1S/C23H20ClF4N3O2/c1-11-29-9-13-16(6-5-15(25)18(13)30-11)31-20-12-3-4-14(24)19(33-2)17(12)21(7-8-21)10-22(20,32)23(26,27)28/h3-6,9,20,31-32H,7-8,10H2,1-2H3
InChIKeyIVCLIYADFZLABD-UHFFFAOYSA-N
MW481.88 g/mol
LogP5.62
Rot. Bonds3

About 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol

6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol (PubChem CID 68679217) has the molecular formula C23H20ClF4N3O2 and a molecular weight of 481.88 g/mol. Its IUPAC name is 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol.

Molecular Properties

Compound Name6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
PubChem CID68679217
Molecular FormulaC23H20ClF4N3O2
Molecular Weight481.88 g/mol
Exact Mass481.12
IUPAC Name6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
SMILESCOc1c(Cl)ccc2c1C1(CC1)CC(O)(C(F)(F)F)C2Nc1ccc(F)c2nc(C)ncc12
InChIInChI=1S/C23H20ClF4N3O2/c1-11-29-9-13-16(6-5-15(25)18(13)30-11)31-20-12-3-4-14(24)19(33-2)17(12)21(7-8-21)10-22(20,32)23(26,27)28/h3-6,9,20,31-32H,7-8,10H2,1-2H3
InChIKeyIVCLIYADFZLABD-UHFFFAOYSA-N
XLogP5.62
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol with MolForge

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Related Compounds

2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
CID 87538446
(1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
CID 87539012
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679287
(1S,2R)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 87539105
(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 68681318
1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 87539107
(6R)-2-fluoro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-8-methyl-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538069
(5R,6R)-2-chloro-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538622
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68680672
(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
CID 68679360
1-[(2-amino-8-fluoroquinolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679832
(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87540338

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?
The IUPAC name of 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol (CID 68679217) is 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol.
What is the SMILES notation for 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?
The canonical SMILES for 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol is COc1c(Cl)ccc2c1C1(CC1)CC(O)(C(F)(F)F)C2Nc1ccc(F)c2nc(C)ncc12.
What is the InChIKey of 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?
The InChIKey is IVCLIYADFZLABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N3O2/c1-11-29-9-13-16(6-5-15(25)18(13)30-11)31-20-12-3-4-14(24)19(33-2)17(12)21(7-8-21)10-22(20,32)23(26,27)28/h3-6,9,20,31-32H,7-8,10H2,1-2H3.
What are the key properties of 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?
6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol has a molecular weight of 481.88 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol is sourced from PubChem (CID 68679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).