6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H26F3N3O4 — CID 178097081

IUPAC6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C25H26F3N3O4/c1-13-11-31(12-14(2)34-13)24(33)17-5-7-18(8-6-17)35-15(3)19-9-20-22(10-21(19)25(26,27)28)29-16(4)30-23(20)32/h5-10,13-15H,11-12H2,1-4H3,(H,29,30,32)/t13-,14+,15-/m0/s1
InChIKeyKICIRZLHLGMBFW-ZNMIVQPWSA-N
MW489.49 g/mol
LogP4.64
Rot. Bonds4

About 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097081) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097081
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C25H26F3N3O4/c1-13-11-31(12-14(2)34-13)24(33)17-5-7-18(8-6-17)35-15(3)19-9-20-22(10-21(19)25(26,27)28)29-16(4)30-23(20)32/h5-10,13-15H,11-12H2,1-4H3,(H,29,30,32)/t13-,14+,15-/m0/s1
InChIKeyKICIRZLHLGMBFW-ZNMIVQPWSA-N
XLogP4.64
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-chloro-3-(2-dimethylamino-ethoxy)-phenyl]-7-isopropyl-2-methyl-3H-quinazoline-4-one
CID 136094797
2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135436052
4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)-2-methyl-
CID 64009
N-(3,4-dimethylphenyl)-2-[4-(3-methyl-4-oxoquinazolin-2-yl)phenoxy]acetamide
CID 177642247
7-[(3-Fluorophenyl)methoxy]-3-(2-methoxyethyl)-2-methylquinazolin-4-one
CID 10427464
N-[3-(2,6-dioxo-piperidin-3-yl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-5-ylmethyl]-4-trifluoromethoxy-benzamide
CID 24964026
N-[3-(2,6-dioxo-piperidin-3-yl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl]-4-trifluoromethoxy-benzamide
CID 25235825
N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-6-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 58252864
2-Methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one
CID 58252888
N-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 86344319
(2,3,4,5,6-Pentafluorophenyl) 4-[[3-[2-(2,2-dimethylpropanoyloxy)ethyl]-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate
CID 88309484
N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
CID 118052941

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097081) is 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is KICIRZLHLGMBFW-ZNMIVQPWSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-13-11-31(12-14(2)34-13)24(33)17-5-7-18(8-6-17)35-15(3)19-9-20-22(10-21(19)25(26,27)28)29-16(4)30-23(20)32/h5-10,13-15H,11-12H2,1-4H3,(H,29,30,32)/t13-,14+,15-/m0/s1.
What are the key properties of 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 489.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).