(2-fluoro-3-methylphenyl)-[(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

C21H20FN5O3 — CID 90442659

IUPAC(2-fluoro-3-methylphenyl)-[(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(C)c2F)c1
InChIInChI=1S/C21H20FN5O3/c1-12-4-3-5-15(18(12)22)21(28)27-13-9-26-19(16-8-14(29-2)6-7-23-16)24-25-20(26)17(27)11-30-10-13/h3-8,13,17H,9-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyPZECYIUEGKXKMT-CXAGYDPISA-N
MW409.42 g/mol
LogP2.39
Rot. Bonds3

About (2-fluoro-3-methylphenyl)-[(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-fluoro-3-methylphenyl)-[(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 90442659) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl)-[(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-fluoro-3-methylphenyl)-[(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 CID90442659
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name(2-fluoro-3-methylphenyl)-[(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(C)c2F)c1
InChIInChI=1S/C21H20FN5O3/c1-12-4-3-5-15(18(12)22)21(28)27-13-9-26-19(16-8-14(29-2)6-7-23-16)24-25-20(26)17(27)11-30-10-13/h3-8,13,17H,9-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyPZECYIUEGKXKMT-CXAGYDPISA-N
XLogP2.39
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-fluoro-3-methylphenyl)-[(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-fluoro-3-methylphenyl)-[(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-fluoro-3-methylphenyl)-[(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 90442659) is (2-fluoro-3-methylphenyl)-[(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-fluoro-3-methylphenyl)-[(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-fluoro-3-methylphenyl)-[(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(C)c2F)c1.
What is the InChIKey of (2-fluoro-3-methylphenyl)-[(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 PZECYIUEGKXKMT-CXAGYDPISA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-4-3-5-15(18(12)22)21(28)27-13-9-26-19(16-8-14(29-2)6-7-23-16)24-25-20(26)17(27)11-30-10-13/h3-8,13,17H,9-11H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of (2-fluoro-3-methylphenyl)-[(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-fluoro-3-methylphenyl)-[(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 409.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl)-[(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 90442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).