(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C26H26FN3O2 — CID 91800624

IUPAC(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1
InChIInChI=1S/C26H26FN3O2/c27-22-7-5-17-6-8-24(31)30-16-19(25(22)26(17)30)15-29-11-9-20(10-12-29)28-14-21-13-18-3-1-2-4-23(18)32-21/h1-8,13,19-20,28H,9-12,14-16H2/t19-/m1/s1
InChIKeyDTOVFHWKBCVZPD-LJQANCHMSA-N
MW431.51 g/mol
LogP4.24
Rot. Bonds5

About (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 91800624) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID91800624
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1
InChIInChI=1S/C26H26FN3O2/c27-22-7-5-17-6-8-24(31)30-16-19(25(22)26(17)30)15-29-11-9-20(10-12-29)28-14-21-13-18-3-1-2-4-23(18)32-21/h1-8,13,19-20,28H,9-12,14-16H2/t19-/m1/s1
InChIKeyDTOVFHWKBCVZPD-LJQANCHMSA-N
XLogP4.24
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 91800624) is (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1.
What is the InChIKey of (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is DTOVFHWKBCVZPD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-22-7-5-17-6-8-24(31)30-16-19(25(22)26(17)30)15-29-11-9-20(10-12-29)28-14-21-13-18-3-1-2-4-23(18)32-21/h1-8,13,19-20,28H,9-12,14-16H2/t19-/m1/s1.
What are the key properties of (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 431.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 91800624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).