(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

C21H20ClN5O2 — CID 90442695

IUPAC(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
SMILESCc1cccc(-c2nnc3n2C[C@@H]2COC[C@H]3N2C(=O)c2cccc(C)c2Cl)n1
InChIInChI=1S/C21H20ClN5O2/c1-12-5-3-7-15(18(12)22)21(28)27-14-9-26-19(16-8-4-6-13(2)23-16)24-25-20(26)17(27)11-29-10-14/h3-8,14,17H,9-11H2,1-2H3/t14-,17-/m1/s1
InChIKeyLCENXRNNIYRXAF-RHSMWYFYSA-N
MW409.88 g/mol
LogP3.21
Rot. Bonds2

About (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

(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 (PubChem CID 90442695) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90442695
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name(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
SMILESCc1cccc(-c2nnc3n2C[C@@H]2COC[C@H]3N2C(=O)c2cccc(C)c2Cl)n1
InChIInChI=1S/C21H20ClN5O2/c1-12-5-3-7-15(18(12)22)21(28)27-14-9-26-19(16-8-4-6-13(2)23-16)24-25-20(26)17(27)11-29-10-14/h3-8,14,17H,9-11H2,1-2H3/t14-,17-/m1/s1
InChIKeyLCENXRNNIYRXAF-RHSMWYFYSA-N
XLogP3.21
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(-c2nnc3n2C[C@@H]2COC[C@H]3N2C(=O)c2cccc(C)c2Cl)n1.
What is the InChIKey of (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?
The InChIKey is LCENXRNNIYRXAF-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-12-5-3-7-15(18(12)22)21(28)27-14-9-26-19(16-8-4-6-13(2)23-16)24-25-20(26)17(27)11-29-10-14/h3-8,14,17H,9-11H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.88 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90442695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).