2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile

C23H19ClN4O3 — CID 22244200

IUPAC2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
SMILESCc1cccc(C(=O)N2CC3CC2C2C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)N32)c1
InChIInChI=1S/C23H19ClN4O3/c1-12-4-3-5-14(8-12)21(29)26-11-16-9-18(26)20-22(30)28(23(31)27(16)20)17-7-6-15(10-25)19(24)13(17)2/h3-8,16,18,20H,9,11H2,1-2H3
InChIKeyVKPYEUKIBRJTOJ-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.26
Rot. Bonds2

About 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile

2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile (PubChem CID 22244200) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
PubChem CID22244200
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
SMILESCc1cccc(C(=O)N2CC3CC2C2C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)N32)c1
InChIInChI=1S/C23H19ClN4O3/c1-12-4-3-5-14(8-12)21(29)26-11-16-9-18(26)20-22(30)28(23(31)27(16)20)17-7-6-15(10-25)19(24)13(17)2/h3-8,16,18,20H,9,11H2,1-2H3
InChIKeyVKPYEUKIBRJTOJ-UHFFFAOYSA-N
XLogP3.26
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 23599121
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599068
2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 58595583
2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 69306594
2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 71051541
2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 58595700
(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595696
4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 71058694
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599069
but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 58595699
(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599151
(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599148

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile (CID 22244200) is 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile is Cc1cccc(C(=O)N2CC3CC2C2C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)N32)c1.
What is the InChIKey of 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
The InChIKey is VKPYEUKIBRJTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-12-4-3-5-14(8-12)21(29)26-11-16-9-18(26)20-22(30)28(23(31)27(16)20)17-7-6-15(10-25)19(24)13(17)2/h3-8,16,18,20H,9,11H2,1-2H3.
What are the key properties of 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile has a molecular weight of 434.88 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile is sourced from PubChem (CID 22244200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).