[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone

C19H17NO2 — CID 10266284

IUPAC[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone
SMILESC[C@]12O[C@H]1C[C@H]1CN(C(=O)c3ccccc3)c3cccc2c31
InChIInChI=1S/C19H17NO2/c1-19-14-8-5-9-15-17(14)13(10-16(19)22-19)11-20(15)18(21)12-6-3-2-4-7-12/h2-9,13,16H,10-11H2,1H3/t13-,16-,19+/m0/s1
InChIKeyMVRHAHYVLVKHOW-IYJAJMOOSA-N
MW291.35 g/mol
LogP3.45
Rot. Bonds1

About [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone

[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone (PubChem CID 10266284) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone
PubChem CID10266284
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone
SMILESC[C@]12O[C@H]1C[C@H]1CN(C(=O)c3ccccc3)c3cccc2c31
InChIInChI=1S/C19H17NO2/c1-19-14-8-5-9-15-17(14)13(10-16(19)22-19)11-20(15)18(21)12-6-3-2-4-7-12/h2-9,13,16H,10-11H2,1H3/t13-,16-,19+/m0/s1
InChIKeyMVRHAHYVLVKHOW-IYJAJMOOSA-N
XLogP3.45
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone?
The IUPAC name of [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone (CID 10266284) is [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone.
What is the SMILES notation for [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone?
The canonical SMILES for [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone is C[C@]12O[C@H]1C[C@H]1CN(C(=O)c3ccccc3)c3cccc2c31.
What is the InChIKey of [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone?
The InChIKey is MVRHAHYVLVKHOW-IYJAJMOOSA-N. The full InChI is InChI=1S/C19H17NO2/c1-19-14-8-5-9-15-17(14)13(10-16(19)22-19)11-20(15)18(21)12-6-3-2-4-7-12/h2-9,13,16H,10-11H2,1H3/t13-,16-,19+/m0/s1.
What are the key properties of [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone?
[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone has a molecular weight of 291.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone is sourced from PubChem (CID 10266284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).