5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile

C32H31F2N7O2 — CID 163716811

IUPAC5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile
SMILESCN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6c(F)cc(C(=O)N7CC(N(C)C)C7)cc6F)cc45)cc3OCC2C1
InChIInChI=1S/C32H31F2N7O2/c1-38(2)21-15-40(16-21)32(42)19-8-25(33)30(26(34)9-19)23-12-24-27(10-20(23)13-35)36-37-31(24)18-4-5-28-29(11-18)43-17-22-14-39(3)6-7-41(22)28/h4-5,8-12,21-22H,6-7,14-17H2,1-3H3,(H,36,37)
InChIKeyKOBWFJMIUPCDIA-UHFFFAOYSA-N
MW583.64 g/mol
LogP3.95
Rot. Bonds4

About 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile

5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile (PubChem CID 163716811) has the molecular formula C32H31F2N7O2 and a molecular weight of 583.64 g/mol. Its IUPAC name is 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile.

Molecular Properties

Compound Name5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile
PubChem CID163716811
Molecular FormulaC32H31F2N7O2
Molecular Weight583.64 g/mol
Exact Mass583.25
IUPAC Name5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile
SMILESCN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6c(F)cc(C(=O)N7CC(N(C)C)C7)cc6F)cc45)cc3OCC2C1
InChIInChI=1S/C32H31F2N7O2/c1-38(2)21-15-40(16-21)32(42)19-8-25(33)30(26(34)9-19)23-12-24-27(10-20(23)13-35)36-37-31(24)18-4-5-28-29(11-18)43-17-22-14-39(3)6-7-41(22)28/h4-5,8-12,21-22H,6-7,14-17H2,1-3H3,(H,36,37)
InChIKeyKOBWFJMIUPCDIA-UHFFFAOYSA-N
XLogP3.95
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile?
The IUPAC name of 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile (CID 163716811) is 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile.
What is the SMILES notation for 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile?
The canonical SMILES for 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile is CN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6c(F)cc(C(=O)N7CC(N(C)C)C7)cc6F)cc45)cc3OCC2C1.
What is the InChIKey of 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile?
The InChIKey is KOBWFJMIUPCDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O2/c1-38(2)21-15-40(16-21)32(42)19-8-25(33)30(26(34)9-19)23-12-24-27(10-20(23)13-35)36-37-31(24)18-4-5-28-29(11-18)43-17-22-14-39(3)6-7-41(22)28/h4-5,8-12,21-22H,6-7,14-17H2,1-3H3,(H,36,37).
What are the key properties of 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile?
5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile has a molecular weight of 583.64 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile is sourced from PubChem (CID 163716811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).