(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride

C25H28ClFN4O4 — CID 68600762

IUPAC(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
SMILESCl.O=c1ccc2ccc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc(F)c3c(c2)OCCO3)CC1
InChIInChI=1S/C25H27FN4O4.ClH/c26-20-11-16(12-21-24(20)34-10-9-33-21)13-27-18-5-7-28(8-6-18)14-19-15-29-22(31)3-1-17-2-4-23(32)30(19)25(17)29;/h1-4,11-12,18-19,27H,5-10,13-15H2;1H/t19-;/m1./s1
InChIKeyQFSPSNAXOJXKHC-FSRHSHDFSA-N
MW502.97 g/mol
LogP2.30
Rot. Bonds5

About (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride

(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride (PubChem CID 68600762) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
PubChem CID68600762
Molecular FormulaC25H28ClFN4O4
Molecular Weight502.97 g/mol
Exact Mass502.18
IUPAC Name(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
SMILESCl.O=c1ccc2ccc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc(F)c3c(c2)OCCO3)CC1
InChIInChI=1S/C25H27FN4O4.ClH/c26-20-11-16(12-21-24(20)34-10-9-33-21)13-27-18-5-7-28(8-6-18)14-19-15-29-22(31)3-1-17-2-4-23(32)30(19)25(17)29;/h1-4,11-12,18-19,27H,5-10,13-15H2;1H/t19-;/m1./s1
InChIKeyQFSPSNAXOJXKHC-FSRHSHDFSA-N
XLogP2.30
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?
The IUPAC name of (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride (CID 68600762) is (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride.
What is the SMILES notation for (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?
The canonical SMILES for (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride is Cl.O=c1ccc2ccc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc(F)c3c(c2)OCCO3)CC1.
What is the InChIKey of (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?
The InChIKey is QFSPSNAXOJXKHC-FSRHSHDFSA-N. The full InChI is InChI=1S/C25H27FN4O4.ClH/c26-20-11-16(12-21-24(20)34-10-9-33-21)13-27-18-5-7-28(8-6-18)14-19-15-29-22(31)3-1-17-2-4-23(32)30(19)25(17)29;/h1-4,11-12,18-19,27H,5-10,13-15H2;1H/t19-;/m1./s1.
What are the key properties of (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?
(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride has a molecular weight of 502.97 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride is sourced from PubChem (CID 68600762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).