methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate

C20H21ClFN5O4 — CID 175692901

IUPACmethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
SMILESCOC(=O)C1CCn2nc3c(c2C(=O)N1C)C(C(=O)Nc1ccc(F)c(Cl)c1)NCC3
InChIInChI=1S/C20H21ClFN5O4/c1-26-14(20(30)31-2)6-8-27-17(19(26)29)15-13(25-27)5-7-23-16(15)18(28)24-10-3-4-12(22)11(21)9-10/h3-4,9,14,16,23H,5-8H2,1-2H3,(H,24,28)
InChIKeyASGKIVOJZIKEFS-UHFFFAOYSA-N
MW449.87 g/mol
LogP1.52
Rot. Bonds3

About methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate

methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate (PubChem CID 175692901) has the molecular formula C20H21ClFN5O4 and a molecular weight of 449.87 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
PubChem CID175692901
Molecular FormulaC20H21ClFN5O4
Molecular Weight449.87 g/mol
Exact Mass449.13
IUPAC Namemethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
SMILESCOC(=O)C1CCn2nc3c(c2C(=O)N1C)C(C(=O)Nc1ccc(F)c(Cl)c1)NCC3
InChIInChI=1S/C20H21ClFN5O4/c1-26-14(20(30)31-2)6-8-27-17(19(26)29)15-13(25-27)5-7-23-16(15)18(28)24-10-3-4-12(22)11(21)9-10/h3-4,9,14,16,23H,5-8H2,1-2H3,(H,24,28)
InChIKeyASGKIVOJZIKEFS-UHFFFAOYSA-N
XLogP1.52
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate with MolForge

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Related Compounds

methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
CID 175692910
methyl 4-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
CID 145435046
12-[(3-chloro-4-fluorophenyl)carbamoyl]-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylic acid
CID 145434948
4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide
CID 145434882
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
4-N-(3-chloro-4-fluorophenyl)-11-N,11-N,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
CID 145434818
N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-piperidin-1-yl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435090
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
(3R)-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 7357016
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-fluorophenyl)-1-methyl-3-(morpholine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53066928

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
The IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate (CID 175692901) is methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate.
What is the SMILES notation for methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
The canonical SMILES for methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate is COC(=O)C1CCn2nc3c(c2C(=O)N1C)C(C(=O)Nc1ccc(F)c(Cl)c1)NCC3.
What is the InChIKey of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
The InChIKey is ASGKIVOJZIKEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O4/c1-26-14(20(30)31-2)6-8-27-17(19(26)29)15-13(25-27)5-7-23-16(15)18(28)24-10-3-4-12(22)11(21)9-10/h3-4,9,14,16,23H,5-8H2,1-2H3,(H,24,28).
What are the key properties of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate has a molecular weight of 449.87 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate is sourced from PubChem (CID 175692901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).