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

C13H22N4O2 — CID 71760697

IUPAC(8S)-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)CCCCC(=O)N1
InChIInChI=1S/C13H22N4O2/c1-10(2)12-9-19-8-11-7-17(16-15-11)6-4-3-5-13(18)14-12/h7,10,12H,3-6,8-9H2,1-2H3,(H,14,18)/t12-/m1/s1
InChIKeyGRVQWOKRUQZJPZ-GFCCVEGCSA-N
MW266.34 g/mol
LogP1.12
Rot. Bonds1

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

(8S)-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one (PubChem CID 71760697) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (8S)-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(8S)-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
PubChem CID71760697
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(8S)-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)CCCCC(=O)N1
InChIInChI=1S/C13H22N4O2/c1-10(2)12-9-19-8-11-7-17(16-15-11)6-4-3-5-13(18)14-12/h7,10,12H,3-6,8-9H2,1-2H3,(H,14,18)/t12-/m1/s1
InChIKeyGRVQWOKRUQZJPZ-GFCCVEGCSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-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 (8S)-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one (CID 71760697) is (8S)-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 (8S)-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 (8S)-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)CCCCC(=O)N1.
What is the InChIKey of (8S)-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one?
The InChIKey is GRVQWOKRUQZJPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(2)12-9-19-8-11-7-17(16-15-11)6-4-3-5-13(18)14-12/h7,10,12H,3-6,8-9H2,1-2H3,(H,14,18)/t12-/m1/s1.
What are the key properties of (8S)-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one?
(8S)-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 266.34 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-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 71760697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).