2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile

C20H16ClN5O4 — CID 91384074

IUPAC2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
SMILESCc1cc(C(=O)N2CC3CC2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)no1
InChIInChI=1S/C20H16ClN5O4/c1-9-5-13(23-30-9)18(27)24-8-12-6-15(24)17-19(28)26(20(29)25(12)17)14-4-3-11(7-22)16(21)10(14)2/h3-5,12,15,28H,6,8H2,1-2H3
InChIKeyRLMCPBODBPZHNI-UHFFFAOYSA-N
MW425.83 g/mol
LogP2.62
Rot. Bonds2

About 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile

2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile (PubChem CID 91384074) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
PubChem CID91384074
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
SMILESCc1cc(C(=O)N2CC3CC2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)no1
InChIInChI=1S/C20H16ClN5O4/c1-9-5-13(23-30-9)18(27)24-8-12-6-15(24)17-19(28)26(20(29)25(12)17)14-4-3-11(7-22)16(21)10(14)2/h3-5,12,15,28H,6,8H2,1-2H3
InChIKeyRLMCPBODBPZHNI-UHFFFAOYSA-N
XLogP2.62
TPSA117.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile 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

2-chloro-4-[(1S,7S)-5-hydroxy-8-(2-methylpropanoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91436872
(4-methoxyphenyl) (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91272809
2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91443622
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91449101
but-3-ynyl 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91299740
but-3-ynyl (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91538610
(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91588568
(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(cyclohexylmethyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 90889009
(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91149528
4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91339131
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91309566
2-chloro-4-[8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 90752602

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile (CID 91384074) is 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile is Cc1cc(C(=O)N2CC3CC2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)no1.
What is the InChIKey of 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?
The InChIKey is RLMCPBODBPZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-9-5-13(23-30-9)18(27)24-8-12-6-15(24)17-19(28)26(20(29)25(12)17)14-4-3-11(7-22)16(21)10(14)2/h3-5,12,15,28H,6,8H2,1-2H3.
What are the key properties of 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?
2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile has a molecular weight of 425.83 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 91384074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).