(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride

C26H28ClF2N3O3 — CID 68556054

IUPAC(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
SMILESCl.O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2ccc3c(c2F)OCCO3)CC1
InChIInChI=1S/C26H27F2N3O3.ClH/c27-20-4-1-16-3-6-22(32)31-15-18(23(20)25(16)31)14-30-9-7-19(8-10-30)29-13-17-2-5-21-26(24(17)28)34-12-11-33-21;/h1-6,18-19,29H,7-15H2;1H/t18-;/m1./s1
InChIKeyNWBAOVSWUGQFOW-GMUIIQOCSA-N
MW503.98 g/mol
LogP3.82
Rot. Bonds5

About (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride

(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride (PubChem CID 68556054) has the molecular formula C26H28ClF2N3O3 and a molecular weight of 503.98 g/mol. Its IUPAC name is (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride.

Molecular Properties

Compound Name(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
PubChem CID68556054
Molecular FormulaC26H28ClF2N3O3
Molecular Weight503.98 g/mol
Exact Mass503.18
IUPAC Name(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
SMILESCl.O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2ccc3c(c2F)OCCO3)CC1
InChIInChI=1S/C26H27F2N3O3.ClH/c27-20-4-1-16-3-6-22(32)31-15-18(23(20)25(16)31)14-30-9-7-19(8-10-30)29-13-17-2-5-21-26(24(17)28)34-12-11-33-21;/h1-6,18-19,29H,7-15H2;1H/t18-;/m1./s1
InChIKeyNWBAOVSWUGQFOW-GMUIIQOCSA-N
XLogP3.82
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
The IUPAC name of (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride (CID 68556054) is (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride.
What is the SMILES notation for (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
The canonical SMILES for (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride is Cl.O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2ccc3c(c2F)OCCO3)CC1.
What is the InChIKey of (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
The InChIKey is NWBAOVSWUGQFOW-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H27F2N3O3.ClH/c27-20-4-1-16-3-6-22(32)31-15-18(23(20)25(16)31)14-30-9-7-19(8-10-30)29-13-17-2-5-21-26(24(17)28)34-12-11-33-21;/h1-6,18-19,29H,7-15H2;1H/t18-;/m1./s1.
What are the key properties of (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride has a molecular weight of 503.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride is sourced from PubChem (CID 68556054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).