(9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

C20H23NO2 — CID 145209235

IUPAC(9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCc1cccc(C2=C[C@H](C)N3CCCCC3C3OC(=O)C=C23)c1
InChIInChI=1S/C20H23NO2/c1-13-6-5-7-15(10-13)16-11-14(2)21-9-4-3-8-18(21)20-17(16)12-19(22)23-20/h5-7,10-12,14,18,20H,3-4,8-9H2,1-2H3/t14-,18?,20?/m0/s1
InChIKeyQVLFUFAKQDUQLT-KLOIUYPJSA-N
MW309.41 g/mol
LogP3.49
Rot. Bonds1

About (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

(9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (PubChem CID 145209235) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Name(9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
PubChem CID145209235
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCc1cccc(C2=C[C@H](C)N3CCCCC3C3OC(=O)C=C23)c1
InChIInChI=1S/C20H23NO2/c1-13-6-5-7-15(10-13)16-11-14(2)21-9-4-3-8-18(21)20-17(16)12-19(22)23-20/h5-7,10-12,14,18,20H,3-4,8-9H2,1-2H3/t14-,18?,20?/m0/s1
InChIKeyQVLFUFAKQDUQLT-KLOIUYPJSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The IUPAC name of (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (CID 145209235) is (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.
What is the SMILES notation for (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The canonical SMILES for (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is Cc1cccc(C2=C[C@H](C)N3CCCCC3C3OC(=O)C=C23)c1.
What is the InChIKey of (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The InChIKey is QVLFUFAKQDUQLT-KLOIUYPJSA-N. The full InChI is InChI=1S/C20H23NO2/c1-13-6-5-7-15(10-13)16-11-14(2)21-9-4-3-8-18(21)20-17(16)12-19(22)23-20/h5-7,10-12,14,18,20H,3-4,8-9H2,1-2H3/t14-,18?,20?/m0/s1.
What are the key properties of (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
(9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one has a molecular weight of 309.41 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 145209235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).