(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C24H27FN6O3 — CID 25103973

IUPAC(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESO=c1ccc2ncc(F)c3c2n1[C@H](CN1CC[C@H](NCc2cc4c(nn2)CCC4)[C@H](O)C1)CO3
InChIInChI=1S/C24H27FN6O3/c25-17-10-27-20-4-5-22(33)31-16(13-34-24(17)23(20)31)11-30-7-6-19(21(32)12-30)26-9-15-8-14-2-1-3-18(14)29-28-15/h4-5,8,10,16,19,21,26,32H,1-3,6-7,9,11-13H2/t16-,19+,21-/m1/s1
InChIKeyVQFXGOLUZSNXPS-LKUPVBHCSA-N
MW466.52 g/mol
LogP0.97
Rot. Bonds5

About (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 25103973) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID25103973
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESO=c1ccc2ncc(F)c3c2n1[C@H](CN1CC[C@H](NCc2cc4c(nn2)CCC4)[C@H](O)C1)CO3
InChIInChI=1S/C24H27FN6O3/c25-17-10-27-20-4-5-22(33)31-16(13-34-24(17)23(20)31)11-30-7-6-19(21(32)12-30)26-9-15-8-14-2-1-3-18(14)29-28-15/h4-5,8,10,16,19,21,26,32H,1-3,6-7,9,11-13H2/t16-,19+,21-/m1/s1
InChIKeyVQFXGOLUZSNXPS-LKUPVBHCSA-N
XLogP0.97
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 25103973) is (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.
What is the SMILES notation for (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is O=c1ccc2ncc(F)c3c2n1[C@H](CN1CC[C@H](NCc2cc4c(nn2)CCC4)[C@H](O)C1)CO3.
What is the InChIKey of (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is VQFXGOLUZSNXPS-LKUPVBHCSA-N. The full InChI is InChI=1S/C24H27FN6O3/c25-17-10-27-20-4-5-22(33)31-16(13-34-24(17)23(20)31)11-30-7-6-19(21(32)12-30)26-9-15-8-14-2-1-3-18(14)29-28-15/h4-5,8,10,16,19,21,26,32H,1-3,6-7,9,11-13H2/t16-,19+,21-/m1/s1.
What are the key properties of (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 466.52 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 25103973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).