7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one

C23H23NO3 — CID 24989396

IUPAC7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2cc(OC3C[C@H]4CC[C@H](C3)N4)ccc12
InChIInChI=1S/C23H23NO3/c1-14-20-10-9-18(26-19-11-16-7-8-17(12-19)24-16)13-21(20)27-23(25)22(14)15-5-3-2-4-6-15/h2-6,9-10,13,16-17,19,24H,7-8,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyPNOCBMSOXQHIPP-IAGOWNOFSA-N
MW361.44 g/mol
LogP4.43
Rot. Bonds3

About 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one

7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one (PubChem CID 24989396) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one
PubChem CID24989396
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2cc(OC3C[C@H]4CC[C@H](C3)N4)ccc12
InChIInChI=1S/C23H23NO3/c1-14-20-10-9-18(26-19-11-16-7-8-17(12-19)24-16)13-21(20)27-23(25)22(14)15-5-3-2-4-6-15/h2-6,9-10,13,16-17,19,24H,7-8,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyPNOCBMSOXQHIPP-IAGOWNOFSA-N
XLogP4.43
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one?
The IUPAC name of 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one (CID 24989396) is 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one.
What is the SMILES notation for 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one?
The canonical SMILES for 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one is Cc1c(-c2ccccc2)c(=O)oc2cc(OC3C[C@H]4CC[C@H](C3)N4)ccc12.
What is the InChIKey of 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one?
The InChIKey is PNOCBMSOXQHIPP-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14-20-10-9-18(26-19-11-16-7-8-17(12-19)24-16)13-21(20)27-23(25)22(14)15-5-3-2-4-6-15/h2-6,9-10,13,16-17,19,24H,7-8,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one?
7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one has a molecular weight of 361.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one is sourced from PubChem (CID 24989396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).