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

C29H31FN4O2 — CID 25231112

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

4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 25231112) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

• Compound Name: 4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
• PubChem CID: 25231112
• Molecular Formula: C29H31FN4O2
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.24
• IUPAC Name: 4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
• SMILES: CCC1(C)CN(CCc2c[nH]c3ccccc23)c2c(F)cc(Nc3ccnc4c3CCC4O)cc2O1
• InChI: InChI=1S/C29H31FN4O2/c1-3-29(2)17-34(13-11-18-16-32-23-7-5-4-6-20(18)23)28-22(30)14-19(15-26(28)36-29)33-24-10-12-31-27-21(24)8-9-25(27)35/h4-7,10,12,14-16,25,32,35H,3,8-9,11,13,17H2,1-2H3,(H,31,33)
• InChIKey: XSMCVBIOHAHWMV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 73.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	6.04
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-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The IUPAC name of 4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 25231112) is 4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

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

The canonical SMILES for 4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is CCC1(C)CN(CCc2c[nH]c3ccccc23)c2c(F)cc(Nc3ccnc4c3CCC4O)cc2O1.

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

The InChIKey is XSMCVBIOHAHWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-3-29(2)17-34(13-11-18-16-32-23-7-5-4-6-20(18)23)28-22(30)14-19(15-26(28)36-29)33-24-10-12-31-27-21(24)8-9-25(27)35/h4-7,10,12,14-16,25,32,35H,3,8-9,11,13,17H2,1-2H3,(H,31,33).

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

4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 486.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethyl-5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 25231112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).