N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene

C32H34ClF4N5O4 — CID 144951147

IUPACN-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene
SMILESCC.CN(CCCC1OC(=O)Nc2ccc(Cl)c(F)c21)C(=O)CNC(=O)c1ccc2n[nH]c(C(F)(F)F)c2c1.Cc1ccccc1
InChIInChI=1S/C23H20ClF4N5O4.C7H8.C2H6/c1-33(8-2-3-16-18-15(30-22(36)37-16)7-5-13(24)19(18)25)17(34)10-29-21(35)11-4-6-14-12(9-11)20(32-31-14)23(26,27)28;1-7-5-3-2-4-6-7;1-2/h4-7,9,16H,2-3,8,10H2,1H3,(H,29,35)(H,30,36)(H,31,32);2-6H,1H3;1-2H3
InChIKeyBHTNPYNTOXVEOF-UHFFFAOYSA-N
MW664.10 g/mol
LogP7.67
Rot. Bonds7

About N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene

N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene (PubChem CID 144951147) has the molecular formula C32H34ClF4N5O4 and a molecular weight of 664.10 g/mol. Its IUPAC name is N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene.

Molecular Properties

Compound NameN-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene
PubChem CID144951147
Molecular FormulaC32H34ClF4N5O4
Molecular Weight664.10 g/mol
Exact Mass663.22
IUPAC NameN-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene
SMILESCC.CN(CCCC1OC(=O)Nc2ccc(Cl)c(F)c21)C(=O)CNC(=O)c1ccc2n[nH]c(C(F)(F)F)c2c1.Cc1ccccc1
InChIInChI=1S/C23H20ClF4N5O4.C7H8.C2H6/c1-33(8-2-3-16-18-15(30-22(36)37-16)7-5-13(24)19(18)25)17(34)10-29-21(35)11-4-6-14-12(9-11)20(32-31-14)23(26,27)28;1-7-5-3-2-4-6-7;1-2/h4-7,9,16H,2-3,8,10H2,1H3,(H,29,35)(H,30,36)(H,31,32);2-6H,1H3;1-2H3
InChIKeyBHTNPYNTOXVEOF-UHFFFAOYSA-N
XLogP7.67
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.10
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene?
The IUPAC name of N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene (CID 144951147) is N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene.
What is the SMILES notation for N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene?
The canonical SMILES for N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene is CC.CN(CCCC1OC(=O)Nc2ccc(Cl)c(F)c21)C(=O)CNC(=O)c1ccc2n[nH]c(C(F)(F)F)c2c1.Cc1ccccc1.
What is the InChIKey of N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene?
The InChIKey is BHTNPYNTOXVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N5O4.C7H8.C2H6/c1-33(8-2-3-16-18-15(30-22(36)37-16)7-5-13(24)19(18)25)17(34)10-29-21(35)11-4-6-14-12(9-11)20(32-31-14)23(26,27)28;1-7-5-3-2-4-6-7;1-2/h4-7,9,16H,2-3,8,10H2,1H3,(H,29,35)(H,30,36)(H,31,32);2-6H,1H3;1-2H3.
What are the key properties of N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene?
N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene has a molecular weight of 664.10 g/mol, XLogP of 7.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(6-chloro-5-fluoro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylamino]-2-oxoethyl]-3-(trifluoromethyl)-2H-indazole-5-carboxamide;ethane;toluene is sourced from PubChem (CID 144951147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).