2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide

C30H31Cl2FN4O6S — CID 91130632

IUPAC2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide
SMILESCC(C(=O)NC(CN1CCOCC1)c1ccc(-c2cccc(NS(C)(=O)=O)c2)c(F)c1)N1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C30H31Cl2FN4O6S/c1-18(37-27-14-23(31)24(32)15-28(27)43-17-29(37)38)30(39)34-26(16-36-8-10-42-11-9-36)20-6-7-22(25(33)13-20)19-4-3-5-21(12-19)35-44(2,40)41/h3-7,12-15,18,26,35H,8-11,16-17H2,1-2H3,(H,34,39)
InChIKeyBGGFGRFNZTVVLF-UHFFFAOYSA-N
MW665.57 g/mol
LogP4.47
Rot. Bonds9

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide (PubChem CID 91130632) has the molecular formula C30H31Cl2FN4O6S and a molecular weight of 665.57 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide.

Molecular Properties

Compound Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide
PubChem CID91130632
Molecular FormulaC30H31Cl2FN4O6S
Molecular Weight665.57 g/mol
Exact Mass664.13
IUPAC Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide
SMILESCC(C(=O)NC(CN1CCOCC1)c1ccc(-c2cccc(NS(C)(=O)=O)c2)c(F)c1)N1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C30H31Cl2FN4O6S/c1-18(37-27-14-23(31)24(32)15-28(27)43-17-29(37)38)30(39)34-26(16-36-8-10-42-11-9-36)20-6-7-22(25(33)13-20)19-4-3-5-21(12-19)35-44(2,40)41/h3-7,12-15,18,26,35H,8-11,16-17H2,1-2H3,(H,34,39)
InChIKeyBGGFGRFNZTVVLF-UHFFFAOYSA-N
XLogP4.47
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide?
The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide (CID 91130632) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide.
What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide?
The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide is CC(C(=O)NC(CN1CCOCC1)c1ccc(-c2cccc(NS(C)(=O)=O)c2)c(F)c1)N1C(=O)COc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide?
The InChIKey is BGGFGRFNZTVVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O6S/c1-18(37-27-14-23(31)24(32)15-28(27)43-17-29(37)38)30(39)34-26(16-36-8-10-42-11-9-36)20-6-7-22(25(33)13-20)19-4-3-5-21(12-19)35-44(2,40)41/h3-7,12-15,18,26,35H,8-11,16-17H2,1-2H3,(H,34,39).
What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide?
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide has a molecular weight of 665.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide is sourced from PubChem (CID 91130632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).