(2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

C21H19Cl2N5O — CID 87057384

IUPAC(2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESCc1cccc(-c2nnc3n2CC2CCCC3N2C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O/c1-12-4-2-6-17(24-12)19-25-26-20-18-7-3-5-14(11-27(19)20)28(18)21(29)15-9-8-13(22)10-16(15)23/h2,4,6,8-10,14,18H,3,5,7,11H2,1H3
InChIKeyFPZJFCLMBUWBSJ-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.70
Rot. Bonds2

About (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

(2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 87057384) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
PubChem CID87057384
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name(2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESCc1cccc(-c2nnc3n2CC2CCCC3N2C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O/c1-12-4-2-6-17(24-12)19-25-26-20-18-7-3-5-14(11-27(19)20)28(18)21(29)15-9-8-13(22)10-16(15)23/h2,4,6,8-10,14,18H,3,5,7,11H2,1H3
InChIKeyFPZJFCLMBUWBSJ-UHFFFAOYSA-N
XLogP4.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-3-methylphenyl)-[(1S,8R)-5-(6-methyl-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442695
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone
CID 90414381
[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 87056407
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90414372
(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 123448232
(2,4-dichlorophenyl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 71795897
(2,3-dichlorophenyl)-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413887
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-pyridin-2-yl-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90414395
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 90414826
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone
CID 87056724
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413588
(2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123152764

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 87057384) is (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is Cc1cccc(-c2nnc3n2CC2CCCC3N2C(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The InChIKey is FPZJFCLMBUWBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-12-4-2-6-17(24-12)19-25-26-20-18-7-3-5-14(11-27(19)20)28(18)21(29)15-9-8-13(22)10-16(15)23/h2,4,6,8-10,14,18H,3,5,7,11H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
(2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 428.32 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[5-(6-methyl-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 87057384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).