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

C13H22N4O2 — CID 71760483

IUPAC(4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCC(C)[C@@H]1COCc2cn(nn2)CC[C@@H](C)C(=O)N1
InChIInChI=1S/C13H22N4O2/c1-9(2)12-8-19-7-11-6-17(16-15-11)5-4-10(3)13(18)14-12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,14,18)/t10-,12+/m1/s1
InChIKeyOUCUEDBFYVUDIT-PWSUYJOCSA-N
MW266.34 g/mol
LogP0.98
Rot. Bonds1

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

(4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 71760483) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4R,7R)-4-methyl-7-propan-2-yl-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-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID71760483
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCC(C)[C@@H]1COCc2cn(nn2)CC[C@@H](C)C(=O)N1
InChIInChI=1S/C13H22N4O2/c1-9(2)12-8-19-7-11-6-17(16-15-11)5-4-10(3)13(18)14-12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,14,18)/t10-,12+/m1/s1
InChIKeyOUCUEDBFYVUDIT-PWSUYJOCSA-N
XLogP0.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44495960
N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide
CID 44485741
1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44492579
1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44494936
N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide
CID 44486345
4-(dimethylamino)-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide
CID 44484514
(8S,9S)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44489278
N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester
CID 44490866
1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44494076
1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44495961
(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505071
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44506095

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-methyl-7-propan-2-yl-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-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 71760483) is (4R,7R)-4-methyl-7-propan-2-yl-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-propan-2-yl-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-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is CC(C)[C@@H]1COCc2cn(nn2)CC[C@@H](C)C(=O)N1.
What is the InChIKey of (4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is OUCUEDBFYVUDIT-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)12-8-19-7-11-6-17(16-15-11)5-4-10(3)13(18)14-12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,14,18)/t10-,12+/m1/s1.
What are the key properties of (4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 266.34 g/mol, XLogP of 0.98, 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-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 71760483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).