(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C15H18N4O2 — CID 54649808

IUPAC(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESO=C1CCCn2cc(nn2)COC[C@H](c2ccccc2)N1
InChIInChI=1S/C15H18N4O2/c20-15-7-4-8-19-9-13(17-18-19)10-21-11-14(16-15)12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11H2,(H,16,20)/t14-/m1/s1
InChIKeyVWJAYWNRKZGBEV-CQSZACIVSA-N
MW286.33 g/mol
LogP1.45
Rot. Bonds1

About (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 54649808) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID54649808
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESO=C1CCCn2cc(nn2)COC[C@H](c2ccccc2)N1
InChIInChI=1S/C15H18N4O2/c20-15-7-4-8-19-9-13(17-18-19)10-21-11-14(16-15)12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11H2,(H,16,20)/t14-/m1/s1
InChIKeyVWJAYWNRKZGBEV-CQSZACIVSA-N
XLogP1.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 54649808) is (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is O=C1CCCn2cc(nn2)COC[C@H](c2ccccc2)N1.
What is the InChIKey of (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is VWJAYWNRKZGBEV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-15-7-4-8-19-9-13(17-18-19)10-21-11-14(16-15)12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11H2,(H,16,20)/t14-/m1/s1.
What are the key properties of (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 286.33 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 54649808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).