methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate

C22H21F2N3O4 — CID 167514757

IUPACmethyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate
SMILESCOC(=O)C1Cc2c(c(F)c3nc(NCc4ccc(OC)cc4OC)cnc3c2F)C1
InChIInChI=1S/C22H21F2N3O4/c1-29-13-5-4-11(16(8-13)30-2)9-25-17-10-26-20-18(23)14-6-12(22(28)31-3)7-15(14)19(24)21(20)27-17/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,25,27)
InChIKeyWOAYRGRSCKQSFY-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.43
Rot. Bonds6

About methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate

methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate (PubChem CID 167514757) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate
PubChem CID167514757
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Namemethyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate
SMILESCOC(=O)C1Cc2c(c(F)c3nc(NCc4ccc(OC)cc4OC)cnc3c2F)C1
InChIInChI=1S/C22H21F2N3O4/c1-29-13-5-4-11(16(8-13)30-2)9-25-17-10-26-20-18(23)14-6-12(22(28)31-3)7-15(14)19(24)21(20)27-17/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,25,27)
InChIKeyWOAYRGRSCKQSFY-UHFFFAOYSA-N
XLogP3.43
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-6-methylquinoxalin-2-amine
CID 57476570
methyl 2-[(2,4-dimethoxyphenyl)methylamino]pyridine-4-carboxylate
CID 39782603
3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde
CID 178073128
N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 60966861
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
6-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 118510223
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
6-methoxy-N-[[2-methoxy-4-(methylamino)phenyl]methyl]quinoxalin-2-amine
CID 163752941
N-[6-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-3,4,5-trimethoxybenzamide
CID 110179316
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
N-[(2,4-dimethoxyphenyl)methyl]-4,5-diiodopyridin-2-amine
CID 167328439
2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 118425010

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate?
The IUPAC name of methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate (CID 167514757) is methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate?
The canonical SMILES for methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate is COC(=O)C1Cc2c(c(F)c3nc(NCc4ccc(OC)cc4OC)cnc3c2F)C1.
What is the InChIKey of methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate?
The InChIKey is WOAYRGRSCKQSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-29-13-5-4-11(16(8-13)30-2)9-25-17-10-26-20-18(23)14-6-12(22(28)31-3)7-15(14)19(24)21(20)27-17/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate?
methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate has a molecular weight of 429.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate is sourced from PubChem (CID 167514757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).