(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C14H24N4O2 — CID 54649851

IUPAC(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCC(C)C[C@@H]1COCc2cn(nn2)CC[C@H](C)C(=O)N1
InChIInChI=1S/C14H24N4O2/c1-10(2)6-12-8-20-9-13-7-18(17-16-13)5-4-11(3)14(19)15-12/h7,10-12H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,12+/m0/s1
InChIKeyOTQITBZNUIGQCO-NWDGAFQWSA-N
MW280.37 g/mol
LogP1.37
Rot. Bonds2

About (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 54649851) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID54649851
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCC(C)C[C@@H]1COCc2cn(nn2)CC[C@H](C)C(=O)N1
InChIInChI=1S/C14H24N4O2/c1-10(2)6-12-8-20-9-13-7-18(17-16-13)5-4-11(3)14(19)15-12/h7,10-12H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,12+/m0/s1
InChIKeyOTQITBZNUIGQCO-NWDGAFQWSA-N
XLogP1.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 54649851) is (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is CC(C)C[C@@H]1COCc2cn(nn2)CC[C@H](C)C(=O)N1.
What is the InChIKey of (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is OTQITBZNUIGQCO-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10(2)6-12-8-20-9-13-7-18(17-16-13)5-4-11(3)14(19)15-12/h7,10-12H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,12+/m0/s1.
What are the key properties of (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 280.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 54649851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).