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

C18H17ClFN5O4 — CID 145434948

IUPAC12-[(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
SMILESCN1C(=O)c2c3c(nn2CC1C(=O)O)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIInChI=1S/C18H17ClFN5O4/c1-23-14(17(27)28)8-25-15(16(23)26)10-7-24(5-4-13(10)22-25)18(29)21-9-2-3-12(20)11(19)6-9/h2-3,6,14H,4-5,7-8H2,1H3,(H,21,29)(H,27,28)
InChIKeyJQANTQOJPHBXDV-UHFFFAOYSA-N
MW421.82 g/mol
LogP1.80
Rot. Bonds2

About 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

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 (PubChem CID 145434948) has the molecular formula C18H17ClFN5O4 and a molecular weight of 421.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[(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
PubChem CID145434948
Molecular FormulaC18H17ClFN5O4
Molecular Weight421.82 g/mol
Exact Mass421.10
IUPAC Name12-[(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
SMILESCN1C(=O)c2c3c(nn2CC1C(=O)O)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIInChI=1S/C18H17ClFN5O4/c1-23-14(17(27)28)8-25-15(16(23)26)10-7-24(5-4-13(10)22-25)18(29)21-9-2-3-12(20)11(19)6-9/h2-3,6,14H,4-5,7-8H2,1H3,(H,21,29)(H,27,28)
InChIKeyJQANTQOJPHBXDV-UHFFFAOYSA-N
XLogP1.80
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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)-11-(1-hydroxybutyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434936
N-(3-chloro-4-fluorophenyl)-11-(3,3-difluoro-1-hydroxypropyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434861
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-[(2-oxopyrrolidin-1-yl)methyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434801
N-(3-chloro-4-fluorophenyl)-11-[(ethylsulfinylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434661
N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435069
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-(5,5,5-trifluoro-3-oxopentyl)-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 159657103
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-(3,4-difluorophenyl)-4-methyl-3-oxospiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-12-carboxamide
CID 155262214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2c3c(nn2CC1C(=O)O)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3.
What is the InChIKey of 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?
The InChIKey is JQANTQOJPHBXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O4/c1-23-14(17(27)28)8-25-15(16(23)26)10-7-24(5-4-13(10)22-25)18(29)21-9-2-3-12(20)11(19)6-9/h2-3,6,14H,4-5,7-8H2,1H3,(H,21,29)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 421.82 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145434948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).