(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol

C21H19F4N3O2 — CID 68681318

IUPAC(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
SMILESCOc1ccc2c(c1)[C@H](Nc1ccc(F)c3nc(C)ncc13)[C@@](O)(C(F)(F)F)CC2
InChIInChI=1S/C21H19F4N3O2/c1-11-26-10-15-17(6-5-16(22)18(15)27-11)28-19-14-9-13(30-2)4-3-12(14)7-8-20(19,29)21(23,24)25/h3-6,9-10,19,28-29H,7-8H2,1-2H3/t19-,20+/m0/s1
InChIKeyZNZUAUMXNUZIPP-VQTJNVASSA-N
MW421.39 g/mol
LogP4.48
Rot. Bonds3

About (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol

(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 68681318) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
PubChem CID68681318
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
SMILESCOc1ccc2c(c1)[C@H](Nc1ccc(F)c3nc(C)ncc13)[C@@](O)(C(F)(F)F)CC2
InChIInChI=1S/C21H19F4N3O2/c1-11-26-10-15-17(6-5-16(22)18(15)27-11)28-19-14-9-13(30-2)4-3-12(14)7-8-20(19,29)21(23,24)25/h3-6,9-10,19,28-29H,7-8H2,1-2H3/t19-,20+/m0/s1
InChIKeyZNZUAUMXNUZIPP-VQTJNVASSA-N
XLogP4.48
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679287
(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
(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
(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 69113174
1-[(2-amino-8-fluoroquinolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679832
8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 11955568
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394
(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973211
1-(1,2-dihydroisoquinolin-5-ylamino)-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 141115761
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
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
N-(2-fluoro-4-methylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79233981

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?
The IUPAC name of (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol (CID 68681318) is (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?
The canonical SMILES for (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol is COc1ccc2c(c1)[C@H](Nc1ccc(F)c3nc(C)ncc13)[C@@](O)(C(F)(F)F)CC2.
What is the InChIKey of (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?
The InChIKey is ZNZUAUMXNUZIPP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-11-26-10-15-17(6-5-16(22)18(15)27-11)28-19-14-9-13(30-2)4-3-12(14)7-8-20(19,29)21(23,24)25/h3-6,9-10,19,28-29H,7-8H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?
(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 421.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 68681318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).