4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C27H27FN4O2 — CID 59452416

About 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 59452416) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

• Compound Name: 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
• PubChem CID: 59452416
• Molecular Formula: C27H27FN4O2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.21
• IUPAC Name: 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
• SMILES: CC1CN(CCc2c[nH]c3ccccc23)c2c(F)cc(Nc3ccnc4c3CCC4O)cc2O1
• InChI: InChI=1S/C27H27FN4O2/c1-16-15-32(11-9-17-14-30-22-5-3-2-4-19(17)22)27-21(28)12-18(13-25(27)34-16)31-23-8-10-29-26-20(23)6-7-24(26)33/h2-5,8,10,12-14,16,24,30,33H,6-7,9,11,15H2,1H3,(H,29,31)
• InChIKey: NWOKQSRVTPTGPD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 73.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The IUPAC name of 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 59452416) is 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

What is the SMILES notation for 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The canonical SMILES for 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is CC1CN(CCc2c[nH]c3ccccc23)c2c(F)cc(Nc3ccnc4c3CCC4O)cc2O1.

What is the InChIKey of 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The InChIKey is NWOKQSRVTPTGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-16-15-32(11-9-17-14-30-22-5-3-2-4-19(17)22)27-21(28)12-18(13-25(27)34-16)31-23-8-10-29-26-20(23)6-7-24(26)33/h2-5,8,10,12-14,16,24,30,33H,6-7,9,11,15H2,1H3,(H,29,31).

What are the key properties of 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 458.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 59452416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).