10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine

C29H27N3O2 — CID 11619300

IUPAC10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine
SMILESc1ccc2c(c1)Oc1cc(-c3ccncc3)ccc1N2C1CC2CCC(C1)N2Cc1ccoc1
InChIInChI=1S/C29H27N3O2/c1-2-4-28-26(3-1)32(27-8-5-22(15-29(27)34-28)21-9-12-30-13-10-21)25-16-23-6-7-24(17-25)31(23)18-20-11-14-33-19-20/h1-5,8-15,19,23-25H,6-7,16-18H2
InChIKeyUDPXBCOONVYBMS-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.78
Rot. Bonds4

About 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine

10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine (PubChem CID 11619300) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine.

Molecular Properties

Compound Name10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine
PubChem CID11619300
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine
SMILESc1ccc2c(c1)Oc1cc(-c3ccncc3)ccc1N2C1CC2CCC(C1)N2Cc1ccoc1
InChIInChI=1S/C29H27N3O2/c1-2-4-28-26(3-1)32(27-8-5-22(15-29(27)34-28)21-9-12-30-13-10-21)25-16-23-6-7-24(17-25)31(23)18-20-11-14-33-19-20/h1-5,8-15,19,23-25H,6-7,16-18H2
InChIKeyUDPXBCOONVYBMS-UHFFFAOYSA-N
XLogP6.78
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine?
The IUPAC name of 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine (CID 11619300) is 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine.
What is the SMILES notation for 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine?
The canonical SMILES for 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine is c1ccc2c(c1)Oc1cc(-c3ccncc3)ccc1N2C1CC2CCC(C1)N2Cc1ccoc1.
What is the InChIKey of 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine?
The InChIKey is UDPXBCOONVYBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-2-4-28-26(3-1)32(27-8-5-22(15-29(27)34-28)21-9-12-30-13-10-21)25-16-23-6-7-24(17-25)31(23)18-20-11-14-33-19-20/h1-5,8-15,19,23-25H,6-7,16-18H2.
What are the key properties of 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine?
10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine has a molecular weight of 449.55 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine is sourced from PubChem (CID 11619300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).