1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C26H25F3N6O2 — CID 139392206

IUPAC1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN(C)C)c2C1=O
InChIInChI=1S/C26H25F3N6O2/c1-16-12-17(24-30-14-18-13-19(26(27,28)29)5-6-20(18)32-24)4-7-21(16)34-10-11-37-22-15-31-35(9-8-33(2)3)23(22)25(34)36/h4-7,12-15H,8-11H2,1-3H3
InChIKeyNSMAPSUPUOXHBZ-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.42
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139392206) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139392206
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN(C)C)c2C1=O
InChIInChI=1S/C26H25F3N6O2/c1-16-12-17(24-30-14-18-13-19(26(27,28)29)5-6-20(18)32-24)4-7-21(16)34-10-11-37-22-15-31-35(9-8-33(2)3)23(22)25(34)36/h4-7,12-15H,8-11H2,1-3H3
InChIKeyNSMAPSUPUOXHBZ-UHFFFAOYSA-N
XLogP4.42
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139392206) is 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN(C)C)c2C1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is NSMAPSUPUOXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-16-12-17(24-30-14-18-13-19(26(27,28)29)5-6-20(18)32-24)4-7-21(16)34-10-11-37-22-15-31-35(9-8-33(2)3)23(22)25(34)36/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 510.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139392206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).