9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C17H22N2O3 — CID 162797866

IUPAC9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCN1C(=O)C2CC(CN2C2CCOCC2)Oc2ccccc21
InChIInChI=1S/C17H22N2O3/c1-18-14-4-2-3-5-16(14)22-13-10-15(17(18)20)19(11-13)12-6-8-21-9-7-12/h2-5,12-13,15H,6-11H2,1H3
InChIKeyTURFQZRDLRWULT-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.66
Rot. Bonds1

About 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 162797866) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID162797866
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCN1C(=O)C2CC(CN2C2CCOCC2)Oc2ccccc21
InChIInChI=1S/C17H22N2O3/c1-18-14-4-2-3-5-16(14)22-13-10-15(17(18)20)19(11-13)12-6-8-21-9-7-12/h2-5,12-13,15H,6-11H2,1H3
InChIKeyTURFQZRDLRWULT-UHFFFAOYSA-N
XLogP1.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410297
(1S,11S)-9-methyl-12-propan-2-yl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410327
(1S,11S)-12-(cyclopropanecarbonyl)-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410124
12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163072690
(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410139
12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163094133
2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990987
2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
CID 116991022
ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene
CID 145422097
2-acetyl-4-methyl-1,4-benzoxazin-3-one
CID 116991012
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
9-(cyclopropylmethyl)-N-ethyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 162863449

Frequently Asked Questions

What is the IUPAC name of 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 162797866) is 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is CN1C(=O)C2CC(CN2C2CCOCC2)Oc2ccccc21.
What is the InChIKey of 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is TURFQZRDLRWULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18-14-4-2-3-5-16(14)22-13-10-15(17(18)20)19(11-13)12-6-8-21-9-7-12/h2-5,12-13,15H,6-11H2,1H3.
What are the key properties of 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 302.37 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 162797866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).