3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid

C28H29FN4O6 — CID 68712519

IUPAC3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c2c3c1ccc(=O)n3[C@H](CN1CCC(NCc3cc4c(cn3)OCCO4)CC1)CO2
InChIInChI=1S/C28H29FN4O6/c29-22-11-17(1-4-26(35)36)21-2-3-25(34)33-20(16-39-28(22)27(21)33)15-32-7-5-18(6-8-32)30-13-19-12-23-24(14-31-19)38-10-9-37-23/h1-4,11-12,14,18,20,30H,5-10,13,15-16H2,(H,35,36)/t20-/m1/s1
InChIKeyRRPGOIUUAZVYQX-HXUWFJFHSA-N
MW536.56 g/mol
LogP2.59
Rot. Bonds7

About 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid

3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid (PubChem CID 68712519) has the molecular formula C28H29FN4O6 and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid
PubChem CID68712519
Molecular FormulaC28H29FN4O6
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c2c3c1ccc(=O)n3[C@H](CN1CCC(NCc3cc4c(cn3)OCCO4)CC1)CO2
InChIInChI=1S/C28H29FN4O6/c29-22-11-17(1-4-26(35)36)21-2-3-25(34)33-20(16-39-28(22)27(21)33)15-32-7-5-18(6-8-32)30-13-19-12-23-24(14-31-19)38-10-9-37-23/h1-4,11-12,14,18,20,30H,5-10,13,15-16H2,(H,35,36)/t20-/m1/s1
InChIKeyRRPGOIUUAZVYQX-HXUWFJFHSA-N
XLogP2.59
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
The IUPAC name of 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid (CID 68712519) is 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
The canonical SMILES for 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)c2c3c1ccc(=O)n3[C@H](CN1CCC(NCc3cc4c(cn3)OCCO4)CC1)CO2.
What is the InChIKey of 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
The InChIKey is RRPGOIUUAZVYQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29FN4O6/c29-22-11-17(1-4-26(35)36)21-2-3-25(34)33-20(16-39-28(22)27(21)33)15-32-7-5-18(6-8-32)30-13-19-12-23-24(14-31-19)38-10-9-37-23/h1-4,11-12,14,18,20,30H,5-10,13,15-16H2,(H,35,36)/t20-/m1/s1.
What are the key properties of 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid has a molecular weight of 536.56 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid is sourced from PubChem (CID 68712519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).