(4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C16H20N4O2 — CID 71760277

IUPAC(4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESO=C1NCCOCc2cn(nn2)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20N4O2/c21-16-14(10-13-4-2-1-3-5-13)6-8-20-11-15(18-19-20)12-22-9-7-17-16/h1-5,11,14H,6-10,12H2,(H,17,21)/t14-/m1/s1
InChIKeyACOONYMMYCEDHD-CQSZACIVSA-N
MW300.36 g/mol
LogP1.17
Rot. Bonds2

About (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 71760277) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID71760277
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESO=C1NCCOCc2cn(nn2)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20N4O2/c21-16-14(10-13-4-2-1-3-5-13)6-8-20-11-15(18-19-20)12-22-9-7-17-16/h1-5,11,14H,6-10,12H2,(H,17,21)/t14-/m1/s1
InChIKeyACOONYMMYCEDHD-CQSZACIVSA-N
XLogP1.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 71760277) is (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is O=C1NCCOCc2cn(nn2)CC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is ACOONYMMYCEDHD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-16-14(10-13-4-2-1-3-5-13)6-8-20-11-15(18-19-20)12-22-9-7-17-16/h1-5,11,14H,6-10,12H2,(H,17,21)/t14-/m1/s1.
What are the key properties of (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 300.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 71760277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).