(6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C21H21FN2O4 — CID 100650640

About (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 100650640) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 100650640
• Molecular Formula: C21H21FN2O4
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.15
• IUPAC Name: (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: COc1ccc(CC(=O)N2CC[C@H]3COC(=O)N3c3cc(F)ccc3C2)cc1
• InChI: InChI=1S/C21H21FN2O4/c1-27-18-6-2-14(3-7-18)10-20(25)23-9-8-17-13-28-21(26)24(17)19-11-16(22)5-4-15(19)12-23/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m0/s1
• InChIKey: JHYZDPFBKVJSHK-KRWDZBQOSA-N
• XLogP: 3.13
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The IUPAC name of (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 100650640) is (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

What is the SMILES notation for (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The canonical SMILES for (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc(CC(=O)N2CC[C@H]3COC(=O)N3c3cc(F)ccc3C2)cc1.

What is the InChIKey of (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The InChIKey is JHYZDPFBKVJSHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-27-18-6-2-14(3-7-18)10-20(25)23-9-8-17-13-28-21(26)24(17)19-11-16(22)5-4-15(19)12-23/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m0/s1.

What are the key properties of (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

(6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 384.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 100650640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).