methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate

C21H18FN3O5 — CID 66981387

IUPACmethyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2ccc(-c3ccc(C(N)=O)c4c3CNC4=O)c(F)c2)CC1
InChIInChI=1S/C21H18FN3O5/c1-30-20(29)21(6-7-21)19(28)25-10-2-3-12(15(22)8-10)11-4-5-13(17(23)26)16-14(11)9-24-18(16)27/h2-5,8H,6-7,9H2,1H3,(H2,23,26)(H,24,27)(H,25,28)
InChIKeyYUNOUGJWXPHCPS-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.73
Rot. Bonds5

About methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate

methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 66981387) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID66981387
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Namemethyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2ccc(-c3ccc(C(N)=O)c4c3CNC4=O)c(F)c2)CC1
InChIInChI=1S/C21H18FN3O5/c1-30-20(29)21(6-7-21)19(28)25-10-2-3-12(15(22)8-10)11-4-5-13(17(23)26)16-14(11)9-24-18(16)27/h2-5,8H,6-7,9H2,1H3,(H2,23,26)(H,24,27)(H,25,28)
InChIKeyYUNOUGJWXPHCPS-UHFFFAOYSA-N
XLogP1.73
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 87223852
7-[2-fluoro-4-[(2-fluorobenzoyl)amino]phenyl]-3-oxo-1,2-dihydroisoindole-4-carboxylic acid
CID 66981507
methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184233
1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 66981636
(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea
CID 169359243
1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
CID 66981509
1-acetyl-N-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 123914370
1-N'-(3,4-difluorophenyl)-1-N-(4-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983187
2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide
CID 66981667
1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096392
N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 65436760
ethane;1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 142389923

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate (CID 66981387) is methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)Nc2ccc(-c3ccc(C(N)=O)c4c3CNC4=O)c(F)c2)CC1.
What is the InChIKey of methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is YUNOUGJWXPHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-30-20(29)21(6-7-21)19(28)25-10-2-3-12(15(22)8-10)11-4-5-13(17(23)26)16-14(11)9-24-18(16)27/h2-5,8H,6-7,9H2,1H3,(H2,23,26)(H,24,27)(H,25,28).
What are the key properties of methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate?
methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 411.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(7-carbamoyl-1-oxo-2,3-dihydroisoindol-4-yl)-3-fluorophenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66981387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).