6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride

C25H28Cl2FN5O3 — CID 143565391

IUPAC6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride
SMILESCl.Cl.O=C1COc2ccc(CNC3CCN(C[C@@H]4Cn5c(=O)ccc6ncc(F)c4c65)CC3)cc2N1
InChIInChI=1S/C25H26FN5O3.2ClH/c26-18-11-28-19-2-4-23(33)31-13-16(24(18)25(19)31)12-30-7-5-17(6-8-30)27-10-15-1-3-21-20(9-15)29-22(32)14-34-21;;/h1-4,9,11,16-17,27H,5-8,10,12-14H2,(H,29,32);2*1H/t16-;;/m1../s1
InChIKeyHPVSXTODWBHSOA-GGMCWBHBSA-N
MW536.44 g/mol
LogP3.06
Rot. Bonds5

About 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride

6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride (PubChem CID 143565391) has the molecular formula C25H28Cl2FN5O3 and a molecular weight of 536.44 g/mol. Its IUPAC name is 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride.

Molecular Properties

Compound Name6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride
PubChem CID143565391
Molecular FormulaC25H28Cl2FN5O3
Molecular Weight536.44 g/mol
Exact Mass535.16
IUPAC Name6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride
SMILESCl.Cl.O=C1COc2ccc(CNC3CCN(C[C@@H]4Cn5c(=O)ccc6ncc(F)c4c65)CC3)cc2N1
InChIInChI=1S/C25H26FN5O3.2ClH/c26-18-11-28-19-2-4-23(33)31-13-16(24(18)25(19)31)12-30-7-5-17(6-8-30)27-10-15-1-3-21-20(9-15)29-22(32)14-34-21;;/h1-4,9,11,16-17,27H,5-8,10,12-14H2,(H,29,32);2*1H/t16-;;/m1../s1
InChIKeyHPVSXTODWBHSOA-GGMCWBHBSA-N
XLogP3.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride?
The IUPAC name of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride (CID 143565391) is 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride.
What is the SMILES notation for 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride?
The canonical SMILES for 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride is Cl.Cl.O=C1COc2ccc(CNC3CCN(C[C@@H]4Cn5c(=O)ccc6ncc(F)c4c65)CC3)cc2N1.
What is the InChIKey of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride?
The InChIKey is HPVSXTODWBHSOA-GGMCWBHBSA-N. The full InChI is InChI=1S/C25H26FN5O3.2ClH/c26-18-11-28-19-2-4-23(33)31-13-16(24(18)25(19)31)12-30-7-5-17(6-8-30)27-10-15-1-3-21-20(9-15)29-22(32)14-34-21;;/h1-4,9,11,16-17,27H,5-8,10,12-14H2,(H,29,32);2*1H/t16-;;/m1../s1.
What are the key properties of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride?
6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride has a molecular weight of 536.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride is sourced from PubChem (CID 143565391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).