6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C21H21FN4O2 — CID 18548655

IUPAC6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CN4CCC(O)C4)cc3)nc3cc(F)cc1c32
InChIInChI=1S/C21H21FN4O2/c22-15-9-17-19-18(10-15)24-20(26(19)8-6-23-21(17)28)14-3-1-13(2-4-14)11-25-7-5-16(27)12-25/h1-4,9-10,16,27H,5-8,11-12H2,(H,23,28)
InChIKeyKRSDFODCIWCRTR-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.15
Rot. Bonds3

About 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548655) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548655
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CN4CCC(O)C4)cc3)nc3cc(F)cc1c32
InChIInChI=1S/C21H21FN4O2/c22-15-9-17-19-18(10-15)24-20(26(19)8-6-23-21(17)28)14-3-1-13(2-4-14)11-25-7-5-16(27)12-25/h1-4,9-10,16,27H,5-8,11-12H2,(H,23,28)
InChIKeyKRSDFODCIWCRTR-UHFFFAOYSA-N
XLogP2.15
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548655) is 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(CN4CCC(O)C4)cc3)nc3cc(F)cc1c32.
What is the InChIKey of 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is KRSDFODCIWCRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-15-9-17-19-18(10-15)24-20(26(19)8-6-23-21(17)28)14-3-1-13(2-4-14)11-25-7-5-16(27)12-25/h1-4,9-10,16,27H,5-8,11-12H2,(H,23,28).
What are the key properties of 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 380.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).