10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine

C25H25N3O2 — CID 59814689

IUPAC10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine
SMILESCOc1cccc2c1Oc1cc(-c3ccncc3)ccc1N2C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C25H25N3O2/c1-29-23-4-2-3-22-25(23)30-24-13-17(16-9-11-26-12-10-16)5-8-21(24)28(22)20-14-18-6-7-19(15-20)27-18/h2-5,8-13,18-20,27H,6-7,14-15H2,1H3/t18-,19+,20?
InChIKeyIBFCDNBFVWLLSP-YOFSQIOKSA-N
MW399.49 g/mol
LogP5.28
Rot. Bonds3

About 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine

10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine (PubChem CID 59814689) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine.

Molecular Properties

Compound Name10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine
PubChem CID59814689
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine
SMILESCOc1cccc2c1Oc1cc(-c3ccncc3)ccc1N2C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C25H25N3O2/c1-29-23-4-2-3-22-25(23)30-24-13-17(16-9-11-26-12-10-16)5-8-21(24)28(22)20-14-18-6-7-19(15-20)27-18/h2-5,8-13,18-20,27H,6-7,14-15H2,1H3/t18-,19+,20?
InChIKeyIBFCDNBFVWLLSP-YOFSQIOKSA-N
XLogP5.28
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine?
The IUPAC name of 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine (CID 59814689) is 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine.
What is the SMILES notation for 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine?
The canonical SMILES for 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine is COc1cccc2c1Oc1cc(-c3ccncc3)ccc1N2C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine?
The InChIKey is IBFCDNBFVWLLSP-YOFSQIOKSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-29-23-4-2-3-22-25(23)30-24-13-17(16-9-11-26-12-10-16)5-8-21(24)28(22)20-14-18-6-7-19(15-20)27-18/h2-5,8-13,18-20,27H,6-7,14-15H2,1H3/t18-,19+,20?.
What are the key properties of 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine?
10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine has a molecular weight of 399.49 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxy-3-pyridin-4-ylphenoxazine is sourced from PubChem (CID 59814689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).