(9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H20FN5O2 — CID 118969118

IUPAC(9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(F)cn2)[C@@H]2CCN3C2)c1
InChIInChI=1S/C22H20FN5O2/c1-30-17-4-2-3-14(11-17)18-6-7-19-21(25-18)28(16-9-10-27(19)13-16)22(29)26-20-8-5-15(23)12-24-20/h2-8,11-12,16H,9-10,13H2,1H3,(H,24,26,29)/t16-/m1/s1
InChIKeyBEDFGIBEHJHZNC-MRXNPFEDSA-N
MW405.43 g/mol
LogP3.92
Rot. Bonds3

About (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969118) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969118
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name(9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(F)cn2)[C@@H]2CCN3C2)c1
InChIInChI=1S/C22H20FN5O2/c1-30-17-4-2-3-14(11-17)18-6-7-19-21(25-18)28(16-9-10-27(19)13-16)22(29)26-20-8-5-15(23)12-24-20/h2-8,11-12,16H,9-10,13H2,1H3,(H,24,26,29)/t16-/m1/s1
InChIKeyBEDFGIBEHJHZNC-MRXNPFEDSA-N
XLogP3.92
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969118) is (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(F)cn2)[C@@H]2CCN3C2)c1.
What is the InChIKey of (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is BEDFGIBEHJHZNC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-30-17-4-2-3-14(11-17)18-6-7-19-21(25-18)28(16-9-10-27(19)13-16)22(29)26-20-8-5-15(23)12-24-20/h2-8,11-12,16H,9-10,13H2,1H3,(H,24,26,29)/t16-/m1/s1.
What are the key properties of (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-(5-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).