[1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate

C34H28BrClF2N6O6S — CID 175163876

About [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate

[1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (PubChem CID 175163876) has the molecular formula C34H28BrClF2N6O6S and a molecular weight of 802.05 g/mol. Its IUPAC name is [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.

Molecular Properties

• Compound Name: [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
• PubChem CID: 175163876
• Molecular Formula: C34H28BrClF2N6O6S
• Molecular Weight: 802.05 g/mol
• Exact Mass: 800.06
• IUPAC Name: [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
• SMILES: COc1ccc(CN(c2nn(C)c3c(-n4c(C(Cc5cc(F)cc(F)c5)OC(N)=O)nc5cc(Br)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H28BrClF2N6O6S/c1-42-30-27(11-10-25(36)29(30)32(41-42)43(51(3,47)48)17-18-4-7-23(49-2)8-5-18)44-31(40-26-15-20(35)6-9-24(26)33(44)45)28(50-34(39)46)14-19-12-21(37)16-22(38)13-19/h4-13,15-16,28H,14,17H2,1-3H3,(H2,39,46)
• InChIKey: NTWDMOIMUFRRGP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 151.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.05
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The IUPAC name of [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (CID 175163876) is [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.

What is the SMILES notation for [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The canonical SMILES for [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is COc1ccc(CN(c2nn(C)c3c(-n4c(C(Cc5cc(F)cc(F)c5)OC(N)=O)nc5cc(Br)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.

What is the InChIKey of [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The InChIKey is NTWDMOIMUFRRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrClF2N6O6S/c1-42-30-27(11-10-25(36)29(30)32(41-42)43(51(3,47)48)17-18-4-7-23(49-2)8-5-18)44-31(40-26-15-20(35)6-9-24(26)33(44)45)28(50-34(39)46)14-19-12-21(37)16-22(38)13-19/h4-13,15-16,28H,14,17H2,1-3H3,(H2,39,46).

What are the key properties of [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

[1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate has a molecular weight of 802.05 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is sourced from PubChem (CID 175163876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).