(1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H21Cl2N5O2 — CID 98202003

IUPAC(1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H21Cl2N5O2/c27-19-6-4-17(5-7-19)25-24(29-30-33(25)21-10-8-20(28)9-11-21)26(35)31-13-16-12-18(15-31)22-2-1-3-23(34)32(22)14-16/h1-11,16,18H,12-15H2/t16-,18-/m1/s1
InChIKeyLGACODOIBOEMCI-SJLPKXTDSA-N
MW506.39 g/mol
LogP4.66
Rot. Bonds3

About (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98202003) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98202003
Molecular FormulaC26H21Cl2N5O2
Molecular Weight506.39 g/mol
Exact Mass505.11
IUPAC Name(1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H21Cl2N5O2/c27-19-6-4-17(5-7-19)25-24(29-30-33(25)21-10-8-20(28)9-11-21)26(35)31-13-16-12-18(15-31)22-2-1-3-23(34)32(22)14-16/h1-11,16,18H,12-15H2/t16-,18-/m1/s1
InChIKeyLGACODOIBOEMCI-SJLPKXTDSA-N
XLogP4.66
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
(1R,9S)-11-(2-chloro-5-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126815096
(1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98136353
(1R,9R)-11-(5-chloro-1-benzofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98139696
4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 44821173
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 100626316
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 42647749
(1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98184544
1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea
CID 43819310

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98202003) is (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LGACODOIBOEMCI-SJLPKXTDSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c27-19-6-4-17(5-7-19)25-24(29-30-33(25)21-10-8-20(28)9-11-21)26(35)31-13-16-12-18(15-31)22-2-1-3-23(34)32(22)14-16/h1-11,16,18H,12-15H2/t16-,18-/m1/s1.
What are the key properties of (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 506.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98202003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).