[5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone

C29H31ClFN3O3 — CID 10208394

IUPAC[5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2c3cccc(Cl)c3CCC2CN2CCN(c3ccc(F)cc3OC)CC2)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-36-23-10-6-20(7-11-23)29(35)34-22(9-12-24-25(30)4-3-5-26(24)34)19-32-14-16-33(17-15-32)27-13-8-21(31)18-28(27)37-2/h3-8,10-11,13,18,22H,9,12,14-17,19H2,1-2H3
InChIKeyJFUZQTIGCHJVIS-UHFFFAOYSA-N
MW524.04 g/mol
LogP5.28
Rot. Bonds6

About [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone

[5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 10208394) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID10208394
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name[5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2c3cccc(Cl)c3CCC2CN2CCN(c3ccc(F)cc3OC)CC2)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-36-23-10-6-20(7-11-23)29(35)34-22(9-12-24-25(30)4-3-5-26(24)34)19-32-14-16-33(17-15-32)27-13-8-21(31)18-28(27)37-2/h3-8,10-11,13,18,22H,9,12,14-17,19H2,1-2H3
InChIKeyJFUZQTIGCHJVIS-UHFFFAOYSA-N
XLogP5.28
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

Methanone, (4-(3-chlorophenyl)-1-piperazinyl)(4-methoxyphenyl)-
CID 585383
3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methoxybenzamide
CID 72722090
1-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-8-methoxy-3,4-dihydroquinolin-2-one
CID 10740484
(2-Chlorophenoxazin-10-yl)-(4-methoxyphenyl)methanone
CID 53262874
(2,8-Dichlorophenoxazin-10-yl)-(4-methoxyphenyl)methanone
CID 53310138
(3-Chloro-phenyl)-{4-[4-(2-methoxy-phenyl)-piperazine-1-carbonyl]-piperidin-1-yl}-methanone
CID 1075554
[1-(2-Chlorobenzoyl)piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2294403
2-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 16320986
N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134806466
1-(5-Chloro-2-methoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 42682814
1-(5-Chloro-2-methoxyphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 46036410
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide
CID 166631226

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone (CID 10208394) is [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2c3cccc(Cl)c3CCC2CN2CCN(c3ccc(F)cc3OC)CC2)cc1.
What is the InChIKey of [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is JFUZQTIGCHJVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-36-23-10-6-20(7-11-23)29(35)34-22(9-12-24-25(30)4-3-5-26(24)34)19-32-14-16-33(17-15-32)27-13-8-21(31)18-28(27)37-2/h3-8,10-11,13,18,22H,9,12,14-17,19H2,1-2H3.
What are the key properties of [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
[5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 524.04 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 10208394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).