7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride

C27H27Cl2FN6O — CID 66685009

IUPAC7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4c(F)ccc5c4OCc4c(C#N)ncn4-5)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C27H25FN6O.2ClH/c1-18-5-6-20-22(31-18)3-2-4-24(20)33-13-11-32(12-14-33)10-9-19-21(28)7-8-25-27(19)35-16-26-23(15-29)30-17-34(25)26;;/h2-8,17H,9-14,16H2,1H3;2*1H
InChIKeyKHIJFHCZPMZNLX-UHFFFAOYSA-N
MW541.46 g/mol
LogP4.84
Rot. Bonds4

About 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride

7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride (PubChem CID 66685009) has the molecular formula C27H27Cl2FN6O and a molecular weight of 541.46 g/mol. Its IUPAC name is 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride
PubChem CID66685009
Molecular FormulaC27H27Cl2FN6O
Molecular Weight541.46 g/mol
Exact Mass540.16
IUPAC Name7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4c(F)ccc5c4OCc4c(C#N)ncn4-5)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C27H25FN6O.2ClH/c1-18-5-6-20-22(31-18)3-2-4-24(20)33-13-11-32(12-14-33)10-9-19-21(28)7-8-25-27(19)35-16-26-23(15-29)30-17-34(25)26;;/h2-8,17H,9-14,16H2,1H3;2*1H
InChIKeyKHIJFHCZPMZNLX-UHFFFAOYSA-N
XLogP4.84
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 143193443
azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone
CID 46899638
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide;dihydrochloride
CID 46900781
6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol
CID 58064240
N-cyclopentyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide;dihydrochloride
CID 46900957
1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine
CID 76683078
N,N-dimethyl-6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 58064227
5-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 91453986
6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride
CID 66684910
5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444350
N-methyl-6-[1-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 58064147
6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 58064135

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride?
The IUPAC name of 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride (CID 66685009) is 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride.
What is the SMILES notation for 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride?
The canonical SMILES for 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride is Cc1ccc2c(N3CCN(CCc4c(F)ccc5c4OCc4c(C#N)ncn4-5)CC3)cccc2n1.Cl.Cl.
What is the InChIKey of 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride?
The InChIKey is KHIJFHCZPMZNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O.2ClH/c1-18-5-6-20-22(31-18)3-2-4-24(20)33-13-11-32(12-14-33)10-9-19-21(28)7-8-25-27(19)35-16-26-23(15-29)30-17-34(25)26;;/h2-8,17H,9-14,16H2,1H3;2*1H.
What are the key properties of 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride?
7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride has a molecular weight of 541.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride is sourced from PubChem (CID 66685009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).