(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C16H20N4O2 — CID 54649806

IUPAC(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@@H]1CCn2cc(nn2)COC[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15+/m1/s1
InChIKeyOTOSFVLZXKFSNV-DOMZBBRYSA-N
MW300.36 g/mol
LogP1.69
Rot. Bonds1

About (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 54649806) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID54649806
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@@H]1CCn2cc(nn2)COC[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15+/m1/s1
InChIKeyOTOSFVLZXKFSNV-DOMZBBRYSA-N
XLogP1.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 54649806) is (4R,7R)-4-methyl-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 (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is C[C@@H]1CCn2cc(nn2)COC[C@@H](c2ccccc2)NC1=O.
What is the InChIKey of (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is OTOSFVLZXKFSNV-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15+/m1/s1.
What are the key properties of (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4R,7R)-4-methyl-7-phenyl-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 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 54649806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).