(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

C23H23F4N3O2 — CID 68680215

IUPAC(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESCOc1cccc2c1C(C)(C)C[C@@](O)(C(F)(F)F)[C@H]2Nc1cc(F)cc2nc(C)ncc12
InChIInChI=1S/C23H23F4N3O2/c1-12-28-10-15-16(29-12)8-13(24)9-17(15)30-20-14-6-5-7-18(32-4)19(14)21(2,3)11-22(20,31)23(25,26)27/h5-10,20,30-31H,11H2,1-4H3/t20-,22-/m0/s1
InChIKeyPBEJKBDCMRNMSL-UNMCSNQZSA-N
MW449.45 g/mol
LogP5.21
Rot. Bonds3

About (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (PubChem CID 68680215) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
PubChem CID68680215
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Name(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESCOc1cccc2c1C(C)(C)C[C@@](O)(C(F)(F)F)[C@H]2Nc1cc(F)cc2nc(C)ncc12
InChIInChI=1S/C23H23F4N3O2/c1-12-28-10-15-16(29-12)8-13(24)9-17(15)30-20-14-6-5-7-18(32-4)19(14)21(2,3)11-22(20,31)23(25,26)27/h5-10,20,30-31H,11H2,1-4H3/t20-,22-/m0/s1
InChIKeyPBEJKBDCMRNMSL-UNMCSNQZSA-N
XLogP5.21
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538566
2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538101
(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
(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538074
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394
(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
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679287
(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
2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538486
(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24781883
2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde
CID 87092840
1-[(2-amino-8-fluoroquinolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679832

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The IUPAC name of (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (CID 68680215) is (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.
What is the SMILES notation for (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The canonical SMILES for (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is COc1cccc2c1C(C)(C)C[C@@](O)(C(F)(F)F)[C@H]2Nc1cc(F)cc2nc(C)ncc12.
What is the InChIKey of (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The InChIKey is PBEJKBDCMRNMSL-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c1-12-28-10-15-16(29-12)8-13(24)9-17(15)30-20-14-6-5-7-18(32-4)19(14)21(2,3)11-22(20,31)23(25,26)27/h5-10,20,30-31H,11H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol has a molecular weight of 449.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is sourced from PubChem (CID 68680215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).