tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate

C42H42Cl2F4N6O7 — CID 157351616

IUPACtert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)Nc1cc(F)cc(F)c1.CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2/c(=N/c2cc(F)cc(F)c2)o1
InChIInChI=1S/C21H22ClF2N3O4.C21H20ClF2N3O3/c1-11(25-20(30)31-21(2,3)4)18(28)27-16-7-5-6-15(22)17(16)19(29)26-14-9-12(23)8-13(24)10-14;1-11(25-20(28)30-21(2,3)4)18-27-16-7-5-6-15(22)17(16)19(29-18)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,30)(H,26,29)(H,27,28);5-11H,1-4H3,(H,25,28)/b;26-19-
InChIKeyBHPHIHDZMMOEKA-HITNIKHQSA-N
MW889.73 g/mol
LogP10.30
Rot. Bonds8

About tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate

tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate (PubChem CID 157351616) has the molecular formula C42H42Cl2F4N6O7 and a molecular weight of 889.73 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate
PubChem CID157351616
Molecular FormulaC42H42Cl2F4N6O7
Molecular Weight889.73 g/mol
Exact Mass888.24
IUPAC Nametert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)Nc1cc(F)cc(F)c1.CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2/c(=N/c2cc(F)cc(F)c2)o1
InChIInChI=1S/C21H22ClF2N3O4.C21H20ClF2N3O3/c1-11(25-20(30)31-21(2,3)4)18(28)27-16-7-5-6-15(22)17(16)19(29)26-14-9-12(23)8-13(24)10-14;1-11(25-20(28)30-21(2,3)4)18-27-16-7-5-6-15(22)17(16)19(29-18)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,30)(H,26,29)(H,27,28);5-11H,1-4H3,(H,25,28)/b;26-19-
InChIKeyBHPHIHDZMMOEKA-HITNIKHQSA-N
XLogP10.30
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.73
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate (CID 157351616) is tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)Nc1cc(F)cc(F)c1.CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2/c(=N/c2cc(F)cc(F)c2)o1.
What is the InChIKey of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?
The InChIKey is BHPHIHDZMMOEKA-HITNIKHQSA-N. The full InChI is InChI=1S/C21H22ClF2N3O4.C21H20ClF2N3O3/c1-11(25-20(30)31-21(2,3)4)18(28)27-16-7-5-6-15(22)17(16)19(29)26-14-9-12(23)8-13(24)10-14;1-11(25-20(28)30-21(2,3)4)18-27-16-7-5-6-15(22)17(16)19(29-18)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,30)(H,26,29)(H,27,28);5-11H,1-4H3,(H,25,28)/b;26-19-.
What are the key properties of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate has a molecular weight of 889.73 g/mol, XLogP of 10.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 157351616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).