(5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one

C14H24N4O2 — CID 71759267

IUPAC(5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
SMILESCC(C)[C@@H]1COCc2cn(nn2)CCC[C@H](C)C(=O)N1
InChIInChI=1S/C14H24N4O2/c1-10(2)13-9-20-8-12-7-18(17-16-12)6-4-5-11(3)14(19)15-13/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,13-/m0/s1
InChIKeyIKNDDNUNGVZTGZ-AAEUAGOBSA-N
MW280.37 g/mol
LogP1.37
Rot. Bonds1

About (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one

(5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one (PubChem CID 71759267) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one.

Molecular Properties

Compound Name(5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
PubChem CID71759267
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
SMILESCC(C)[C@@H]1COCc2cn(nn2)CCC[C@H](C)C(=O)N1
InChIInChI=1S/C14H24N4O2/c1-10(2)13-9-20-8-12-7-18(17-16-12)6-4-5-11(3)14(19)15-13/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,13-/m0/s1
InChIKeyIKNDDNUNGVZTGZ-AAEUAGOBSA-N
XLogP1.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
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 (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one?
The IUPAC name of (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one (CID 71759267) is (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one.
What is the SMILES notation for (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one?
The canonical SMILES for (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one is CC(C)[C@@H]1COCc2cn(nn2)CCC[C@H](C)C(=O)N1.
What is the InChIKey of (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one?
The InChIKey is IKNDDNUNGVZTGZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10(2)13-9-20-8-12-7-18(17-16-12)6-4-5-11(3)14(19)15-13/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,13-/m0/s1.
What are the key properties of (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one?
(5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one has a molecular weight of 280.37 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one is sourced from PubChem (CID 71759267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).