(2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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

C24H26FN5O4 — CID 25104089

IUPAC(2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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(cn2)OCC4)[C@H](O)C1)CO3
InChIInChI=1S/C24H26FN5O4/c25-17-9-28-19-1-2-22(32)30-16(13-34-24(17)23(19)30)11-29-5-3-18(20(31)12-29)27-8-15-7-14-4-6-33-21(14)10-26-15/h1-2,7,9-10,16,18,20,27,31H,3-6,8,11-13H2/t16-,18+,20-/m1/s1
InChIKeyVHKMYONUFOIOQJ-IMFGXOCKSA-N
MW467.50 g/mol
LogP1.02
Rot. Bonds5

About (2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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-(2,3-dihydrofuro[2,3-c]pyridin-5-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 25104089) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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-(2,3-dihydrofuro[2,3-c]pyridin-5-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 CID25104089
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name(2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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(cn2)OCC4)[C@H](O)C1)CO3
InChIInChI=1S/C24H26FN5O4/c25-17-9-28-19-1-2-22(32)30-16(13-34-24(17)23(19)30)11-29-5-3-18(20(31)12-29)27-8-15-7-14-4-6-33-21(14)10-26-15/h1-2,7,9-10,16,18,20,27,31H,3-6,8,11-13H2/t16-,18+,20-/m1/s1
InChIKeyVHKMYONUFOIOQJ-IMFGXOCKSA-N
XLogP1.02
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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-(2,3-dihydrofuro[2,3-c]pyridin-5-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-(2,3-dihydrofuro[2,3-c]pyridin-5-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 25104089) is (2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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-(2,3-dihydrofuro[2,3-c]pyridin-5-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-(2,3-dihydrofuro[2,3-c]pyridin-5-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(cn2)OCC4)[C@H](O)C1)CO3.
What is the InChIKey of (2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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 VHKMYONUFOIOQJ-IMFGXOCKSA-N. The full InChI is InChI=1S/C24H26FN5O4/c25-17-9-28-19-1-2-22(32)30-16(13-34-24(17)23(19)30)11-29-5-3-18(20(31)12-29)27-8-15-7-14-4-6-33-21(14)10-26-15/h1-2,7,9-10,16,18,20,27,31H,3-6,8,11-13H2/t16-,18+,20-/m1/s1.
What are the key properties of (2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-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-(2,3-dihydrofuro[2,3-c]pyridin-5-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 467.50 g/mol, XLogP of 1.02, 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-(2,3-dihydrofuro[2,3-c]pyridin-5-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 25104089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).