(1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate

C22H24ClFN6O3 — CID 156698722

IUPAC(1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ncn(C)n1)C1CCCCc2c1cn(C)c2C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClFN6O3/c1-28-11-15-14(19(28)20(31)26-13-8-9-17(24)16(23)10-13)6-4-5-7-18(15)30(3)22(32)33-21-25-12-29(2)27-21/h8-12,18H,4-7H2,1-3H3,(H,26,31)
InChIKeyWDBCEEFBZWXLHO-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.10
Rot. Bonds4

About (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate

(1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate (PubChem CID 156698722) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate
PubChem CID156698722
Molecular FormulaC22H24ClFN6O3
Molecular Weight474.92 g/mol
Exact Mass474.16
IUPAC Name(1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ncn(C)n1)C1CCCCc2c1cn(C)c2C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClFN6O3/c1-28-11-15-14(19(28)20(31)26-13-8-9-17(24)16(23)10-13)6-4-5-7-18(15)30(3)22(32)33-21-25-12-29(2)27-21/h8-12,18H,4-7H2,1-3H3,(H,26,31)
InChIKeyWDBCEEFBZWXLHO-UHFFFAOYSA-N
XLogP4.10
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methyltetrazol-5-yl) N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
CID 156698717
(2-methyltriazol-4-yl) N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
CID 156698720
2H-triazol-4-yl N-[3-chloro-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-4-yl]-N-methylcarbamate
CID 156698751
1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
CID 175882203
1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
CID 146309409
[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 175444814
6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate
CID 160814428
N-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)pyrimidine-5-carboxamide
CID 109249827
(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 146425392
N-(3-chloro-4-fluorophenyl)-5-(5-fluoro-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 156897786
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1-carboxamide
CID 146309492
N-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 43532923

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate (CID 156698722) is (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate is CN(C(=O)Oc1ncn(C)n1)C1CCCCc2c1cn(C)c2C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate?
The InChIKey is WDBCEEFBZWXLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3/c1-28-11-15-14(19(28)20(31)26-13-8-9-17(24)16(23)10-13)6-4-5-7-18(15)30(3)22(32)33-21-25-12-29(2)27-21/h8-12,18H,4-7H2,1-3H3,(H,26,31).
What are the key properties of (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate?
(1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate has a molecular weight of 474.92 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl) N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 156698722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).