methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C34H36F3N7O7 — CID 59122426

IUPACmethyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1
InChIInChI=1S/C34H36F3N7O7/c1-19(38-34(48)51-5)31(45)41-12-14-42(15-13-41)44-30(40-27-18-26(37)25(36)17-24(27)32(44)46)20(2)43(28-11-10-23(49-3)16-29(28)50-4)33(47)39-22-8-6-21(35)7-9-22/h6-11,16-20H,12-15H2,1-5H3,(H,38,48)(H,39,47)/t19-,20?/m1/s1
InChIKeyQDQNMEBJWITMAT-FIWHBWSRSA-N
MW711.70 g/mol
LogP4.16
Rot. Bonds9

About methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 59122426) has the molecular formula C34H36F3N7O7 and a molecular weight of 711.70 g/mol. Its IUPAC name is methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID59122426
Molecular FormulaC34H36F3N7O7
Molecular Weight711.70 g/mol
Exact Mass711.26
IUPAC Namemethyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1
InChIInChI=1S/C34H36F3N7O7/c1-19(38-34(48)51-5)31(45)41-12-14-42(15-13-41)44-30(40-27-18-26(37)25(36)17-24(27)32(44)46)20(2)43(28-11-10-23(49-3)16-29(28)50-4)33(47)39-22-8-6-21(35)7-9-22/h6-11,16-20H,12-15H2,1-5H3,(H,38,48)(H,39,47)/t19-,20?/m1/s1
InChIKeyQDQNMEBJWITMAT-FIWHBWSRSA-N
XLogP4.16
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.70
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 59122426) is methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1.
What is the InChIKey of methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is QDQNMEBJWITMAT-FIWHBWSRSA-N. The full InChI is InChI=1S/C34H36F3N7O7/c1-19(38-34(48)51-5)31(45)41-12-14-42(15-13-41)44-30(40-27-18-26(37)25(36)17-24(27)32(44)46)20(2)43(28-11-10-23(49-3)16-29(28)50-4)33(47)39-22-8-6-21(35)7-9-22/h6-11,16-20H,12-15H2,1-5H3,(H,38,48)(H,39,47)/t19-,20?/m1/s1.
What are the key properties of methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 711.70 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59122426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).