1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol

C21H20N4O4 — CID 90438020

About 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol

1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol (PubChem CID 90438020) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol
• PubChem CID: 90438020
• Molecular Formula: C21H20N4O4
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.15
• IUPAC Name: 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol
• SMILES: Cc1noc(C)c1-c1ccc2nc(C(O)CO)n3c2c1OC[C@@H]3c1ccccn1
• InChI: InChI=1S/C21H20N4O4/c1-11-18(12(2)29-24-11)13-6-7-15-19-20(13)28-10-16(14-5-3-4-8-22-14)25(19)21(23-15)17(27)9-26/h3-8,16-17,26-27H,9-10H2,1-2H3/t16-,17?/m1/s1
• InChIKey: ZMKFNGZQAYDVRZ-TZHYSIJRSA-N
• XLogP: 2.71
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol?

The IUPAC name of 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol (CID 90438020) is 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol.

What is the SMILES notation for 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol?

The canonical SMILES for 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol is Cc1noc(C)c1-c1ccc2nc(C(O)CO)n3c2c1OC[C@@H]3c1ccccn1.

What is the InChIKey of 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol?

The InChIKey is ZMKFNGZQAYDVRZ-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-11-18(12(2)29-24-11)13-6-7-15-19-20(13)28-10-16(14-5-3-4-8-22-14)25(19)21(23-15)17(27)9-26/h3-8,16-17,26-27H,9-10H2,1-2H3/t16-,17?/m1/s1.

What are the key properties of 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol?

1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol has a molecular weight of 392.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90438020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).