(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol

C20H17F4N3O2 — CID 68679360

IUPAC(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
SMILESCc1ncc2c(N[C@@H]3c4cc(O)ccc4CC[C@]3(O)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C20H17F4N3O2/c1-10-25-9-14-16(5-4-15(21)17(14)26-10)27-18-13-8-12(28)3-2-11(13)6-7-19(18,29)20(22,23)24/h2-5,8-9,18,27-29H,6-7H2,1H3/t18-,19-/m1/s1
InChIKeyDPMAWSGYMBLHGE-RTBURBONSA-N
MW407.37 g/mol
LogP4.18
Rot. Bonds2

About (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol

(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol (PubChem CID 68679360) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol.

Molecular Properties

Compound Name(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
PubChem CID68679360
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
SMILESCc1ncc2c(N[C@@H]3c4cc(O)ccc4CC[C@]3(O)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C20H17F4N3O2/c1-10-25-9-14-16(5-4-15(21)17(14)26-10)27-18-13-8-12(28)3-2-11(13)6-7-19(18,29)20(22,23)24/h2-5,8-9,18,27-29H,6-7H2,1H3/t18-,19-/m1/s1
InChIKeyDPMAWSGYMBLHGE-RTBURBONSA-N
XLogP4.18
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 68681318
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68680672
(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
2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
CID 87538446
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679287
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
(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
(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
(5S,6S,8R)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8-ethyl-2-fluoro-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24780152
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol?
The IUPAC name of (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol (CID 68679360) is (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol.
What is the SMILES notation for (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol?
The canonical SMILES for (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol is Cc1ncc2c(N[C@@H]3c4cc(O)ccc4CC[C@]3(O)C(F)(F)F)ccc(F)c2n1.
What is the InChIKey of (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol?
The InChIKey is DPMAWSGYMBLHGE-RTBURBONSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-10-25-9-14-16(5-4-15(21)17(14)26-10)27-18-13-8-12(28)3-2-11(13)6-7-19(18,29)20(22,23)24/h2-5,8-9,18,27-29H,6-7H2,1H3/t18-,19-/m1/s1.
What are the key properties of (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol?
(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol has a molecular weight of 407.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol is sourced from PubChem (CID 68679360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).