tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C42H44ClF2N7O7S — CID 171975525

IUPACtert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)OC(C)(C)C)nc5cc(N6CCOCC6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C42H44ClF2N7O7S/c1-42(2,3)59-41(54)47-34(21-26-19-27(44)22-28(45)20-26)38-46-33-23-29(50-15-17-58-18-16-50)9-12-31(33)40(53)52(38)35-14-13-32(43)36-37(35)49(4)48-39(36)51(60(6,55)56)24-25-7-10-30(57-5)11-8-25/h7-14,19-20,22-23,34H,15-18,21,24H2,1-6H3,(H,47,54)/t34-/m0/s1
InChIKeyQWVFXYCWYNRZBO-UMSFTDKQSA-N
MW864.37 g/mol
LogP6.82
Rot. Bonds11

About tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 171975525) has the molecular formula C42H44ClF2N7O7S and a molecular weight of 864.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID171975525
Molecular FormulaC42H44ClF2N7O7S
Molecular Weight864.37 g/mol
Exact Mass863.27
IUPAC Nametert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)OC(C)(C)C)nc5cc(N6CCOCC6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C42H44ClF2N7O7S/c1-42(2,3)59-41(54)47-34(21-26-19-27(44)22-28(45)20-26)38-46-33-23-29(50-15-17-58-18-16-50)9-12-31(33)40(53)52(38)35-14-13-32(43)36-37(35)49(4)48-39(36)51(60(6,55)56)24-25-7-10-30(57-5)11-8-25/h7-14,19-20,22-23,34H,15-18,21,24H2,1-6H3,(H,47,54)/t34-/m0/s1
InChIKeyQWVFXYCWYNRZBO-UMSFTDKQSA-N
XLogP6.82
TPSA150.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.37
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 171975525) is tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is COc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)OC(C)(C)C)nc5cc(N6CCOCC6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is QWVFXYCWYNRZBO-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H44ClF2N7O7S/c1-42(2,3)59-41(54)47-34(21-26-19-27(44)22-28(45)20-26)38-46-33-23-29(50-15-17-58-18-16-50)9-12-31(33)40(53)52(38)35-14-13-32(43)36-37(35)49(4)48-39(36)51(60(6,55)56)24-25-7-10-30(57-5)11-8-25/h7-14,19-20,22-23,34H,15-18,21,24H2,1-6H3,(H,47,54)/t34-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 864.37 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 171975525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).