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

C26H25FN4O2 — CID 25231046

IUPAC4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESOC1CCc2c(Nc3cc(F)c4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21
InChIInChI=1S/C26H25FN4O2/c27-20-13-17(30-22-7-9-28-25-19(22)5-6-23(25)32)14-24-26(20)31(11-12-33-24)10-8-16-15-29-21-4-2-1-3-18(16)21/h1-4,7,9,13-15,23,29,32H,5-6,8,10-12H2,(H,28,30)
InChIKeyPWTOQBIEJHSEPN-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.87
Rot. Bonds5

About 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-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]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 25231046) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID25231046
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESOC1CCc2c(Nc3cc(F)c4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21
InChIInChI=1S/C26H25FN4O2/c27-20-13-17(30-22-7-9-28-25-19(22)5-6-23(25)32)14-24-26(20)31(11-12-33-24)10-8-16-15-29-21-4-2-1-3-18(16)21/h1-4,7,9,13-15,23,29,32H,5-6,8,10-12H2,(H,28,30)
InChIKeyPWTOQBIEJHSEPN-UHFFFAOYSA-N
XLogP4.87
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-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]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 25231046) is 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-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]-2,3-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]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is OC1CCc2c(Nc3cc(F)c4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21.
What is the InChIKey of 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is PWTOQBIEJHSEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-20-13-17(30-22-7-9-28-25-19(22)5-6-23(25)32)14-24-26(20)31(11-12-33-24)10-8-16-15-29-21-4-2-1-3-18(16)21/h1-4,7,9,13-15,23,29,32H,5-6,8,10-12H2,(H,28,30).
What are the key properties of 4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-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]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 444.51 g/mol, XLogP of 4.87, 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]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 25231046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).