(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

C16H13ClN4O4 — CID 23599068

IUPAC(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
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)O)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H13ClN4O4/c1-7-10(3-2-8(5-18)12(7)17)21-14(22)13-11-4-9(20(13)15(21)23)6-19(11)16(24)25/h2-3,9,11,13H,4,6H2,1H3,(H,24,25)/t9-,11-,13-/m0/s1
InChIKeyFCKQMVXKWYFCFP-GAFUQQFSSA-N
MW360.76 g/mol
LogP1.79
Rot. Bonds1

About (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

(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 (PubChem CID 23599068) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23599068
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Name(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
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)O)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H13ClN4O4/c1-7-10(3-2-8(5-18)12(7)17)21-14(22)13-11-4-9(20(13)15(21)23)6-19(11)16(24)25/h2-3,9,11,13H,4,6H2,1H3,(H,24,25)/t9-,11-,13-/m0/s1
InChIKeyFCKQMVXKWYFCFP-GAFUQQFSSA-N
XLogP1.79
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 22244233
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 22244281
2-Chloro-4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 22244286
2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599064
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599078
(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
2-Chloro-4-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599262
2-Chloro-4-[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 23599264
2-Chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599265
4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599275
2-Chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599277
(1R,6R)-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 58595366

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)O)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of (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?
The InChIKey is FCKQMVXKWYFCFP-GAFUQQFSSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-7-10(3-2-8(5-18)12(7)17)21-14(22)13-11-4-9(20(13)15(21)23)6-19(11)16(24)25/h2-3,9,11,13H,4,6H2,1H3,(H,24,25)/t9-,11-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.76 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23599068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).