(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

C20H17Cl2N5O3 — CID 90413887

IUPAC(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
SMILESCOc1ccnc(-c2nnc3n2C[C@@H]2COC[C@H]3N2C(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C20H17Cl2N5O3/c1-29-12-5-6-23-15(7-12)18-24-25-19-16-10-30-9-11(8-26(18)19)27(16)20(28)13-3-2-4-14(21)17(13)22/h2-7,11,16H,8-10H2,1H3/t11-,16-/m1/s1
InChIKeyNIVHRJSEEQQPNI-BDJLRTHQSA-N
MW446.29 g/mol
LogP3.25
Rot. Bonds3

About (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

(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 (PubChem CID 90413887) has the molecular formula C20H17Cl2N5O3 and a molecular weight of 446.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90413887
Molecular FormulaC20H17Cl2N5O3
Molecular Weight446.29 g/mol
Exact Mass445.07
IUPAC Name(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
SMILESCOc1ccnc(-c2nnc3n2C[C@@H]2COC[C@H]3N2C(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C20H17Cl2N5O3/c1-29-12-5-6-23-15(7-12)18-24-25-19-16-10-30-9-11(8-26(18)19)27(16)20(28)13-3-2-4-14(21)17(13)22/h2-7,11,16H,8-10H2,1H3/t11-,16-/m1/s1
InChIKeyNIVHRJSEEQQPNI-BDJLRTHQSA-N
XLogP3.25
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccnc(-c2nnc3n2C[C@@H]2COC[C@H]3N2C(=O)c2cccc(Cl)c2Cl)c1.
What is the InChIKey of (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?
The InChIKey is NIVHRJSEEQQPNI-BDJLRTHQSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3/c1-29-12-5-6-23-15(7-12)18-24-25-19-16-10-30-9-11(8-26(18)19)27(16)20(28)13-3-2-4-14(21)17(13)22/h2-7,11,16H,8-10H2,1H3/t11-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90413887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).