(6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C21H22N2O4 — CID 75529012

About (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

(6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 75529012) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

• Compound Name: (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
• PubChem CID: 75529012
• Molecular Formula: C21H22N2O4
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.16
• IUPAC Name: (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
• SMILES: COc1ccc(CC(=O)N2CC[C@H]3COC(=O)N3c3ccccc3C2)cc1
• InChI: InChI=1S/C21H22N2O4/c1-26-18-8-6-15(7-9-18)12-20(24)22-11-10-17-14-27-21(25)23(17)19-5-3-2-4-16(19)13-22/h2-9,17H,10-14H2,1H3/t17-/m0/s1
• InChIKey: NZFSHOYOWZKKMQ-KRWDZBQOSA-N
• XLogP: 3.00
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?

The IUPAC name of (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 75529012) is (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

What is the SMILES notation for (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?

The canonical SMILES for (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is COc1ccc(CC(=O)N2CC[C@H]3COC(=O)N3c3ccccc3C2)cc1.

What is the InChIKey of (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?

The InChIKey is NZFSHOYOWZKKMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-18-8-6-15(7-9-18)12-20(24)22-11-10-17-14-27-21(25)23(17)19-5-3-2-4-16(19)13-22/h2-9,17H,10-14H2,1H3/t17-/m0/s1.

What are the key properties of (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?

(6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 366.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 75529012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).