8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline

C27H29F3N4O — CID 70909049

IUPAC8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline
SMILESCOc1ccc(CC2CCC=c3c(c(N4CCN(C)CC4)nc4ccc(C(F)(F)F)cc34)=N2)cc1
InChIInChI=1S/C27H29F3N4O/c1-33-12-14-34(15-13-33)26-25-22(23-17-19(27(28,29)30)8-11-24(23)32-26)5-3-4-20(31-25)16-18-6-9-21(35-2)10-7-18/h5-11,17,20H,3-4,12-16H2,1-2H3
InChIKeyQMLMAQQUMVBXLU-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.82
Rot. Bonds4

About 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline

8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline (PubChem CID 70909049) has the molecular formula C27H29F3N4O and a molecular weight of 482.55 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline
PubChem CID70909049
Molecular FormulaC27H29F3N4O
Molecular Weight482.55 g/mol
Exact Mass482.23
IUPAC Name8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline
SMILESCOc1ccc(CC2CCC=c3c(c(N4CCN(C)CC4)nc4ccc(C(F)(F)F)cc34)=N2)cc1
InChIInChI=1S/C27H29F3N4O/c1-33-12-14-34(15-13-33)26-25-22(23-17-19(27(28,29)30)8-11-24(23)32-26)5-3-4-20(31-25)16-18-6-9-21(35-2)10-7-18/h5-11,17,20H,3-4,12-16H2,1-2H3
InChIKeyQMLMAQQUMVBXLU-UHFFFAOYSA-N
XLogP3.82
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-5-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-2,3-dihydrobenzo[f][1,7]naphthyridine
CID 91157741
[(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol
CID 174330903
4-(4-methylpiperazin-1-yl)-2,6-bis(trifluoromethyl)quinoline
CID 21029579
6-methoxy-2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)quinoline
CID 59007243
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile
CID 135272132
3-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,5-a]benzimidazol-1-one
CID 121471696
2-(4-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)quinoxaline
CID 24853598
N,1-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 2173507
4-(4-methylpiperazin-1-yl)-8-(1,1,2,2,2-pentafluoroethyl)-3H-pyrazolo[5,4-c]quinoline
CID 143957660
(3R,4R)-4-(hydroxymethyl)-1-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
CID 155914575
6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 56696819

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline (CID 70909049) is 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline is COc1ccc(CC2CCC=c3c(c(N4CCN(C)CC4)nc4ccc(C(F)(F)F)cc34)=N2)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline?
The InChIKey is QMLMAQQUMVBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O/c1-33-12-14-34(15-13-33)26-25-22(23-17-19(27(28,29)30)8-11-24(23)32-26)5-3-4-20(31-25)16-18-6-9-21(35-2)10-7-18/h5-11,17,20H,3-4,12-16H2,1-2H3.
What are the key properties of 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline?
8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline has a molecular weight of 482.55 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-9,10-dihydro-8H-azepino[2,3-c]quinoline is sourced from PubChem (CID 70909049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).