8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate

C22H20F3N6O4- — CID 154034895

IUPAC8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3onc(C(=O)[O-])c3CC4)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F3N6O4/c1-30-6-8-31(9-7-30)13-3-5-15(16(10-13)34-22(23,24)25)27-21-26-11-12-2-4-14-18(20(32)33)29-35-19(14)17(12)28-21/h3,5,10-11H,2,4,6-9H2,1H3,(H,32,33)(H,26,27,28)/p-1
InChIKeyOTMSHSNCEMTYSM-UHFFFAOYSA-M
MW489.43 g/mol
LogP1.99
Rot. Bonds5

About 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate

8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 154034895) has the molecular formula C22H20F3N6O4- and a molecular weight of 489.43 g/mol. Its IUPAC name is 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Name8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID154034895
Molecular FormulaC22H20F3N6O4-
Molecular Weight489.43 g/mol
Exact Mass489.15
IUPAC Name8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3onc(C(=O)[O-])c3CC4)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F3N6O4/c1-30-6-8-31(9-7-30)13-3-5-15(16(10-13)34-22(23,24)25)27-21-26-11-12-2-4-14-18(20(32)33)29-35-19(14)17(12)28-21/h3,5,10-11H,2,4,6-9H2,1H3,(H,32,33)(H,26,27,28)/p-1
InChIKeyOTMSHSNCEMTYSM-UHFFFAOYSA-M
XLogP1.99
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68668478
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
CID 160822913
1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 59454366
8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
CID 123342735
1-ethyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 56664839
1-methyl-8-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 91808125
9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
CID 171457481
1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 143697718
4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
CID 161192823
2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
CID 170449952
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate (CID 154034895) is 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate is CN1CCN(c2ccc(Nc3ncc4c(n3)-c3onc(C(=O)[O-])c3CC4)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is OTMSHSNCEMTYSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21F3N6O4/c1-30-6-8-31(9-7-30)13-3-5-15(16(10-13)34-22(23,24)25)27-21-26-11-12-2-4-14-18(20(32)33)29-35-19(14)17(12)28-21/h3,5,10-11H,2,4,6-9H2,1H3,(H,32,33)(H,26,27,28)/p-1.
What are the key properties of 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 489.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 154034895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).