(13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone

C22H27NO — CID 10543774

IUPAC(13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone
SMILESCc1nc2cc(c1C(=O)c1ccccc1)CCCCCCCCC2
InChIInChI=1S/C22H27NO/c1-17-21(22(24)18-12-9-7-10-13-18)19-14-8-5-3-2-4-6-11-15-20(16-19)23-17/h7,9-10,12-13,16H,2-6,8,11,14-15H2,1H3
InChIKeyZJSRZKNRGMCUFN-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.45
Rot. Bonds2

About (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone

(13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone (PubChem CID 10543774) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone.

Molecular Properties

Compound Name(13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone
PubChem CID10543774
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone
SMILESCc1nc2cc(c1C(=O)c1ccccc1)CCCCCCCCC2
InChIInChI=1S/C22H27NO/c1-17-21(22(24)18-12-9-7-10-13-18)19-14-8-5-3-2-4-6-11-15-20(16-19)23-17/h7,9-10,12-13,16H,2-6,8,11,14-15H2,1H3
InChIKeyZJSRZKNRGMCUFN-UHFFFAOYSA-N
XLogP5.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone?
The IUPAC name of (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone (CID 10543774) is (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone.
What is the SMILES notation for (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone?
The canonical SMILES for (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone is Cc1nc2cc(c1C(=O)c1ccccc1)CCCCCCCCC2.
What is the InChIKey of (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone?
The InChIKey is ZJSRZKNRGMCUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-17-21(22(24)18-12-9-7-10-13-18)19-14-8-5-3-2-4-6-11-15-20(16-19)23-17/h7,9-10,12-13,16H,2-6,8,11,14-15H2,1H3.
What are the key properties of (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone?
(13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone has a molecular weight of 321.46 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-12-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-14-yl)-phenylmethanone is sourced from PubChem (CID 10543774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).