6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine

C27H26F3N5O — CID 46900455

IUPAC6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C(F)(F)F)cn4-5)CC3)cccc2n1
InChIInChI=1S/C27H26F3N5O/c1-18-8-9-20-21(31-18)5-3-6-22(20)34-14-12-33(13-15-34)11-10-19-4-2-7-23-26(19)36-17-25-32-24(16-35(23)25)27(28,29)30/h2-9,16H,10-15,17H2,1H3
InChIKeySKGSBVPKDPLIEF-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.00
Rot. Bonds4

About 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine

6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine (PubChem CID 46900455) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
PubChem CID46900455
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C(F)(F)F)cn4-5)CC3)cccc2n1
InChIInChI=1S/C27H26F3N5O/c1-18-8-9-20-21(31-18)5-3-6-22(20)34-14-12-33(13-15-34)11-10-19-4-2-7-23-26(19)36-17-25-32-24(16-35(23)25)27(28,29)30/h2-9,16H,10-15,17H2,1H3
InChIKeySKGSBVPKDPLIEF-UHFFFAOYSA-N
XLogP5.00
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
The IUPAC name of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine (CID 46900455) is 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine is Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C(F)(F)F)cn4-5)CC3)cccc2n1.
What is the InChIKey of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
The InChIKey is SKGSBVPKDPLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-18-8-9-20-21(31-18)5-3-6-22(20)34-14-12-33(13-15-34)11-10-19-4-2-7-23-26(19)36-17-25-32-24(16-35(23)25)27(28,29)30/h2-9,16H,10-15,17H2,1H3.
What are the key properties of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine has a molecular weight of 493.53 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 46900455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).