N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

C26H21F4N3O3 — CID 142677275

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc4c(cc23)OC(CCOCc2ccccc2)CO4)cc1C(F)(F)F
InChIInChI=1S/C26H21F4N3O3/c27-21-7-6-17(10-20(21)26(28,29)30)33-25-19-11-24-23(12-22(19)31-15-32-25)35-14-18(36-24)8-9-34-13-16-4-2-1-3-5-16/h1-7,10-12,15,18H,8-9,13-14H2,(H,31,32,33)
InChIKeyIPPGMTBYAHWLKB-UHFFFAOYSA-N
MW499.46 g/mol
LogP6.28
Rot. Bonds7

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (PubChem CID 142677275) has the molecular formula C26H21F4N3O3 and a molecular weight of 499.46 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
PubChem CID142677275
Molecular FormulaC26H21F4N3O3
Molecular Weight499.46 g/mol
Exact Mass499.15
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc4c(cc23)OC(CCOCc2ccccc2)CO4)cc1C(F)(F)F
InChIInChI=1S/C26H21F4N3O3/c27-21-7-6-17(10-20(21)26(28,29)30)33-25-19-11-24-23(12-22(19)31-15-32-25)35-14-18(36-24)8-9-34-13-16-4-2-1-3-5-16/h1-7,10-12,15,18H,8-9,13-14H2,(H,31,32,33)
InChIKeyIPPGMTBYAHWLKB-UHFFFAOYSA-N
XLogP6.28
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677280
2-[2-[4-(3-chloro-4-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethyl-(2-hydroxyethyl)amino]ethanol
CID 142677254
2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 142677240
N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677265
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677267
2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 162532883
CID 170622569
CID 170622569
N-(2-phenylmethoxyphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 155526614
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methoxy-6-(morpholin-2-ylmethoxy)quinazolin-4-amine
CID 142675021
[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
CID 155680225

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (CID 142677275) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is Fc1ccc(Nc2ncnc3cc4c(cc23)OC(CCOCc2ccccc2)CO4)cc1C(F)(F)F.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The InChIKey is IPPGMTBYAHWLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3/c27-21-7-6-17(10-20(21)26(28,29)30)33-25-19-11-24-23(12-22(19)31-15-32-25)35-14-18(36-24)8-9-34-13-16-4-2-1-3-5-16/h1-7,10-12,15,18H,8-9,13-14H2,(H,31,32,33).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine has a molecular weight of 499.46 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 142677275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).