1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one

C31H37FN4O2 — CID 123619801

IUPAC1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one
SMILESCOc1ncc(F)cc1-c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C31H37FN4O2/c1-38-30-26(15-21(32)18-33-30)29-31(37)36(28-11-3-2-10-27(28)34-29)25-16-22-8-5-9-23(17-25)35(22)24-13-19-6-4-7-20(12-19)14-24/h2-3,10-11,15,18-20,22-25H,4-9,12-14,16-17H2,1H3
InChIKeyFWIGKEFNFLBOTD-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.13
Rot. Bonds4

About 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one

1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one (PubChem CID 123619801) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one.

Molecular Properties

Compound Name1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one
PubChem CID123619801
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Name1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one
SMILESCOc1ncc(F)cc1-c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C31H37FN4O2/c1-38-30-26(15-21(32)18-33-30)29-31(37)36(28-11-3-2-10-27(28)34-29)25-16-22-8-5-9-23(17-25)35(22)24-13-19-6-4-7-20(12-19)14-24/h2-3,10-11,15,18-20,22-25H,4-9,12-14,16-17H2,1H3
InChIKeyFWIGKEFNFLBOTD-UHFFFAOYSA-N
XLogP6.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one?
The IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one (CID 123619801) is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one.
What is the SMILES notation for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one?
The canonical SMILES for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one is COc1ncc(F)cc1-c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O.
What is the InChIKey of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one?
The InChIKey is FWIGKEFNFLBOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-38-30-26(15-21(32)18-33-30)29-31(37)36(28-11-3-2-10-27(28)34-29)25-16-22-8-5-9-23(17-25)35(22)24-13-19-6-4-7-20(12-19)14-24/h2-3,10-11,15,18-20,22-25H,4-9,12-14,16-17H2,1H3.
What are the key properties of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one?
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one has a molecular weight of 516.66 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one is sourced from PubChem (CID 123619801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).