(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C19H20N2O2 — CID 75529019

IUPAC(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccccc3)Cc3ccccc3N12
InChIInChI=1S/C19H20N2O2/c22-19-21-17(14-23-19)10-11-20(12-15-6-2-1-3-7-15)13-16-8-4-5-9-18(16)21/h1-9,17H,10-14H2/t17-/m0/s1
InChIKeyRBMYXLFHYNYHRW-KRWDZBQOSA-N
MW308.38 g/mol
LogP3.42
Rot. Bonds2

About (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 75529019) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

Compound Name(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
PubChem CID75529019
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccccc3)Cc3ccccc3N12
InChIInChI=1S/C19H20N2O2/c22-19-21-17(14-23-19)10-11-20(12-15-6-2-1-3-7-15)13-16-8-4-5-9-18(16)21/h1-9,17H,10-14H2/t17-/m0/s1
InChIKeyRBMYXLFHYNYHRW-KRWDZBQOSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fentanyl ethylformate
CID 44371939
Ethyl N-phenyl-N-(phenylmethyl)carbamate
CID 222541
3-Phenyl-8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 155528829
US9828339, Example 197
CID 121374936
US9828339, Example 106
CID 121425447
(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529109
(6S)-14-fluoro-N-(4-fluorophenyl)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carboxamide
CID 75529079
(6S)-9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529096
5-Benzyl-3-phenyloxazolidin-2-one
CID 21393580
US9828339, Example 109
CID 117852145
US9828339, Example 107
CID 121425448
US9828339, Example 112
CID 121425450

Frequently Asked Questions

What is the IUPAC name of (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The IUPAC name of (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 75529019) is (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.
What is the SMILES notation for (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The canonical SMILES for (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is O=C1OC[C@@H]2CCN(Cc3ccccc3)Cc3ccccc3N12.
What is the InChIKey of (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The InChIKey is RBMYXLFHYNYHRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-19-21-17(14-23-19)10-11-20(12-15-6-2-1-3-7-15)13-16-8-4-5-9-18(16)21/h1-9,17H,10-14H2/t17-/m0/s1.
What are the key properties of (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 308.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 75529019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).