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

C35H39F2N7O7 — CID 20619990

IUPACmethyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)ccc3c2=O)CC1
InChIInChI=1S/C35H39F2N7O7/c1-21(43(28-14-12-25(49-4)20-29(28)50-5)33(47)38-24-10-7-22(36)8-11-24)30-39-27-19-23(37)9-13-26(27)31(45)44(30)42-17-15-41(16-18-42)32(46)35(2,3)40-34(48)51-6/h7-14,19-21H,15-18H2,1-6H3,(H,38,47)(H,40,48)
InChIKeyHRUJCUFCQRATED-UHFFFAOYSA-N
MW707.74 g/mol
LogP4.41
Rot. Bonds9

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

methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 20619990) has the molecular formula C35H39F2N7O7 and a molecular weight of 707.74 g/mol. Its IUPAC name is methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID20619990
Molecular FormulaC35H39F2N7O7
Molecular Weight707.74 g/mol
Exact Mass707.29
IUPAC Namemethyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)ccc3c2=O)CC1
InChIInChI=1S/C35H39F2N7O7/c1-21(43(28-14-12-25(49-4)20-29(28)50-5)33(47)38-24-10-7-22(36)8-11-24)30-39-27-19-23(37)9-13-26(27)31(45)44(30)42-17-15-41(16-18-42)32(46)35(2,3)40-34(48)51-6/h7-14,19-21H,15-18H2,1-6H3,(H,38,47)(H,40,48)
InChIKeyHRUJCUFCQRATED-UHFFFAOYSA-N
XLogP4.41
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.74
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-(2-Fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42720881
3-(2-Methoxyphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42723169
N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 44451927
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[[6-fluoro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]butanamide
CID 44451980
N-[[6-fluoro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 44452005
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[[7-fluoro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]butanamide
CID 44452007
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 44452078
N-[[6-fluoro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 44452243
N-[(7-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 44452246
1-[1-[3-(2-Ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(2-methoxyphenyl)urea
CID 45488734
3-(2-Methoxyphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 45488999
N~1~-(2,4-dimethoxyphenyl)-N~3~-[(4-oxoquinazolin-3(4H)-yl)acetyl]-beta-alaninamide
CID 3237827

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 20619990) is methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)(C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)ccc3c2=O)CC1.
What is the InChIKey of methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is HRUJCUFCQRATED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N7O7/c1-21(43(28-14-12-25(49-4)20-29(28)50-5)33(47)38-24-10-7-22(36)8-11-24)30-39-27-19-23(37)9-13-26(27)31(45)44(30)42-17-15-41(16-18-42)32(46)35(2,3)40-34(48)51-6/h7-14,19-21H,15-18H2,1-6H3,(H,38,47)(H,40,48).
What are the key properties of methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 707.74 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20619990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).