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

C12H20N4O2 — CID 54649878

IUPAC(7S)-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)CCCC(=O)N1
InChIInChI=1S/C12H20N4O2/c1-9(2)11-8-18-7-10-6-16(15-14-10)5-3-4-12(17)13-11/h6,9,11H,3-5,7-8H2,1-2H3,(H,13,17)/t11-/m1/s1
InChIKeyMHKFXJDPOWOHSI-LLVKDONJSA-N
MW252.32 g/mol
LogP0.73
Rot. Bonds1

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

(7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 54649878) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (7S)-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(7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID54649878
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(7S)-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)CCCC(=O)N1
InChIInChI=1S/C12H20N4O2/c1-9(2)11-8-18-7-10-6-16(15-14-10)5-3-4-12(17)13-11/h6,9,11H,3-5,7-8H2,1-2H3,(H,13,17)/t11-/m1/s1
InChIKeyMHKFXJDPOWOHSI-LLVKDONJSA-N
XLogP0.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-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 (7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 54649878) is (7S)-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 (7S)-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 (7S)-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)CCCC(=O)N1.
What is the InChIKey of (7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is MHKFXJDPOWOHSI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(2)11-8-18-7-10-6-16(15-14-10)5-3-4-12(17)13-11/h6,9,11H,3-5,7-8H2,1-2H3,(H,13,17)/t11-/m1/s1.
What are the key properties of (7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(7S)-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 252.32 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-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 54649878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).