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

C22H22F3N7O3 — CID 56645843

IUPAC8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3onc(C(N)=O)c3CC4)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N7O3/c1-31-6-8-32(9-7-31)13-3-5-15(16(10-13)34-22(23,24)25)28-21-27-11-12-2-4-14-18(20(26)33)30-35-19(14)17(12)29-21/h3,5,10-11H,2,4,6-9H2,1H3,(H2,26,33)(H,27,28,29)
InChIKeyBCTFHRUIVVMZCC-UHFFFAOYSA-N
MW489.46 g/mol
LogP2.72
Rot. Bonds5

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

8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 56645843) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 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-carboxamide.

Molecular Properties

Compound Name8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID56645843
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3onc(C(N)=O)c3CC4)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N7O3/c1-31-6-8-32(9-7-31)13-3-5-15(16(10-13)34-22(23,24)25)28-21-27-11-12-2-4-14-18(20(26)33)30-35-19(14)17(12)29-21/h3,5,10-11H,2,4,6-9H2,1H3,(H2,26,33)(H,27,28,29)
InChIKeyBCTFHRUIVVMZCC-UHFFFAOYSA-N
XLogP2.72
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-carboxamide?
The IUPAC name of 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide (CID 56645843) is 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide.
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-carboxamide?
The canonical SMILES for 8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide is CN1CCN(c2ccc(Nc3ncc4c(n3)-c3onc(C(N)=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-carboxamide?
The InChIKey is BCTFHRUIVVMZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-31-6-8-32(9-7-31)13-3-5-15(16(10-13)34-22(23,24)25)28-21-27-11-12-2-4-14-18(20(26)33)30-35-19(14)17(12)29-21/h3,5,10-11H,2,4,6-9H2,1H3,(H2,26,33)(H,27,28,29).
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-carboxamide?
8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-carboxamide is sourced from PubChem (CID 56645843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).