N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide

C29H26F2N2O7 — CID 46903373

IUPACN-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21-,26+,28+/m1/s1
InChIKeyJRAPIMFHFBSUKE-MECTWPEFSA-N
MW552.53 g/mol
LogP3.65
Rot. Bonds7

About N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide

N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46903373) has the molecular formula C29H26F2N2O7 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID46903373
Molecular FormulaC29H26F2N2O7
Molecular Weight552.53 g/mol
Exact Mass552.17
IUPAC NameN-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21-,26+,28+/m1/s1
InChIKeyJRAPIMFHFBSUKE-MECTWPEFSA-N
XLogP3.65
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (CID 46903373) is N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide is O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JRAPIMFHFBSUKE-MECTWPEFSA-N. The full InChI is InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21-,26+,28+/m1/s1.
What are the key properties of N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46903373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).