methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C26H23FN2O4 — CID 78872591

IUPACmethyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C26H23FN2O4/c1-16-11-12-18(13-22(16)28-24(30)20-9-5-6-10-21(20)27)25(31)29-15-19-8-4-3-7-17(19)14-23(29)26(32)33-2/h3-13,23H,14-15H2,1-2H3,(H,28,30)
InChIKeyVPPQOCXIHIDKTH-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.13
Rot. Bonds4

About methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78872591) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78872591
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Namemethyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C26H23FN2O4/c1-16-11-12-18(13-22(16)28-24(30)20-9-5-6-10-21(20)27)25(31)29-15-19-8-4-3-7-17(19)14-23(29)26(32)33-2/h3-13,23H,14-15H2,1-2H3,(H,28,30)
InChIKeyVPPQOCXIHIDKTH-UHFFFAOYSA-N
XLogP4.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17418672
methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115383
N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 55898012
methyl 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2,3-dihydroindole-5-carboxylate
CID 78873448
1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55687454
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
CID 97249445
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937576
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430
3-[(2-fluorobenzoyl)amino]-4-methyl-N-methylsulfonylbenzamide
CID 146154056
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78872591) is methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1.
What is the InChIKey of methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is VPPQOCXIHIDKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-16-11-12-18(13-22(16)28-24(30)20-9-5-6-10-21(20)27)25(31)29-15-19-8-4-3-7-17(19)14-23(29)26(32)33-2/h3-13,23H,14-15H2,1-2H3,(H,28,30).
What are the key properties of methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78872591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).