2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile

C23H18Cl2N4O4 — CID 91326610

IUPAC2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
SMILESCc1c(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)COc3ccc(Cl)cc3)C2)ccc(C#N)c1Cl
InChIInChI=1S/C23H18Cl2N4O4/c1-12-17(7-2-13(9-26)20(12)25)29-22(31)21-18-8-15(28(21)23(29)32)10-27(18)19(30)11-33-16-5-3-14(24)4-6-16/h2-7,15,18,31H,8,10-11H2,1H3/t15-,18?/m1/s1
InChIKeyGVOSTTCRFZWZLS-NNJIEVJOSA-N
MW485.33 g/mol
LogP3.74
Rot. Bonds4

About 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile

2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile (PubChem CID 91326610) has the molecular formula C23H18Cl2N4O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
PubChem CID91326610
Molecular FormulaC23H18Cl2N4O4
Molecular Weight485.33 g/mol
Exact Mass484.07
IUPAC Name2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
SMILESCc1c(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)COc3ccc(Cl)cc3)C2)ccc(C#N)c1Cl
InChIInChI=1S/C23H18Cl2N4O4/c1-12-17(7-2-13(9-26)20(12)25)29-22(31)21-18-8-15(28(21)23(29)32)10-27(18)19(30)11-33-16-5-3-14(24)4-6-16/h2-7,15,18,31H,8,10-11H2,1H3/t15-,18?/m1/s1
InChIKeyGVOSTTCRFZWZLS-NNJIEVJOSA-N
XLogP3.74
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile with MolForge

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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
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
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
(2-chlorophenyl)methyl (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 90857911
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
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
(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)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91588568
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91060130
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-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-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile (CID 91326610) is 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-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-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-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-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile is Cc1c(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)COc3ccc(Cl)cc3)C2)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?
The InChIKey is GVOSTTCRFZWZLS-NNJIEVJOSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4/c1-12-17(7-2-13(9-26)20(12)25)29-22(31)21-18-8-15(28(21)23(29)32)10-27(18)19(30)11-33-16-5-3-14(24)4-6-16/h2-7,15,18,31H,8,10-11H2,1H3/t15-,18?/m1/s1.
What are the key properties of 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?
2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile has a molecular weight of 485.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 91326610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).