(1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C16H17N3O — CID 16731778

IUPAC(1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccnc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C16H17N3O/c20-16-14(12-2-1-5-17-8-12)3-4-15-13-6-11(7-18-9-13)10-19(15)16/h1-5,8,11,13,18H,6-7,9-10H2/t11-,13+/m0/s1
InChIKeyGOYASQWDLRLAPK-WCQYABFASA-N
MW267.33 g/mol
LogP1.62
Rot. Bonds1

About (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 16731778) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID16731778
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccnc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C16H17N3O/c20-16-14(12-2-1-5-17-8-12)3-4-15-13-6-11(7-18-9-13)10-19(15)16/h1-5,8,11,13,18H,6-7,9-10H2/t11-,13+/m0/s1
InChIKeyGOYASQWDLRLAPK-WCQYABFASA-N
XLogP1.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 16731778) is (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccnc2)ccc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GOYASQWDLRLAPK-WCQYABFASA-N. The full InChI is InChI=1S/C16H17N3O/c20-16-14(12-2-1-5-17-8-12)3-4-15-13-6-11(7-18-9-13)10-19(15)16/h1-5,8,11,13,18H,6-7,9-10H2/t11-,13+/m0/s1.
What are the key properties of (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 267.33 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 16731778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).