(5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one

C17H26N2O2 — CID 164884478

IUPAC(5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
SMILESCC[C@@H](C)[C@H]1COC2c3cccn3[C@@H](CC(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O2/c1-5-12(4)15-10-21-17-13-7-6-8-18(13)14(9-11(2)3)16(20)19(15)17/h6-8,11-12,14-15,17H,5,9-10H2,1-4H3/t12-,14+,15-,17?/m1/s1
InChIKeyQFFGGPXGNGUCIG-NHCAMLGMSA-N
MW290.41 g/mol
LogP3.36
Rot. Bonds4

About (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one

(5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one (PubChem CID 164884478) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one.

Molecular Properties

Compound Name(5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
PubChem CID164884478
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
SMILESCC[C@@H](C)[C@H]1COC2c3cccn3[C@@H](CC(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O2/c1-5-12(4)15-10-21-17-13-7-6-8-18(13)14(9-11(2)3)16(20)19(15)17/h6-8,11-12,14-15,17H,5,9-10H2,1-4H3/t12-,14+,15-,17?/m1/s1
InChIKeyQFFGGPXGNGUCIG-NHCAMLGMSA-N
XLogP3.36
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The IUPAC name of (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one (CID 164884478) is (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one.
What is the SMILES notation for (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The canonical SMILES for (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one is CC[C@@H](C)[C@H]1COC2c3cccn3[C@@H](CC(C)C)C(=O)N21.
What is the InChIKey of (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The InChIKey is QFFGGPXGNGUCIG-NHCAMLGMSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-12(4)15-10-21-17-13-7-6-8-18(13)14(9-11(2)3)16(20)19(15)17/h6-8,11-12,14-15,17H,5,9-10H2,1-4H3/t12-,14+,15-,17?/m1/s1.
What are the key properties of (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
(5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one has a molecular weight of 290.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one is sourced from PubChem (CID 164884478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).