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

C38H46FN7O7 — CID 20620006

IUPACtert-butyl N-[1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C38H46FN7O7/c1-24(45(30-18-17-27(51-7)23-31(30)52-8)35(49)40-26-15-13-25(39)14-16-26)32-41-29-12-10-9-11-28(29)33(47)46(32)44-21-19-43(20-22-44)34(48)38(5,6)42-36(50)53-37(2,3)4/h9-18,23-24H,19-22H2,1-8H3,(H,40,49)(H,42,50)
InChIKeyRCLOFWPSMARWMR-UHFFFAOYSA-N
MW731.83 g/mol
LogP5.44
Rot. Bonds9

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

tert-butyl N-[1-[4-[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 20620006) has the molecular formula C38H46FN7O7 and a molecular weight of 731.83 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[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 Nametert-butyl N-[1-[4-[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 CID20620006
Molecular FormulaC38H46FN7O7
Molecular Weight731.83 g/mol
Exact Mass731.34
IUPAC Nametert-butyl N-[1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C38H46FN7O7/c1-24(45(30-18-17-27(51-7)23-31(30)52-8)35(49)40-26-15-13-25(39)14-16-26)32-41-29-12-10-9-11-28(29)33(47)46(32)44-21-19-43(20-22-44)34(48)38(5,6)42-36(50)53-37(2,3)4/h9-18,23-24H,19-22H2,1-8H3,(H,40,49)(H,42,50)
InChIKeyRCLOFWPSMARWMR-UHFFFAOYSA-N
XLogP5.44
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.83
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[4-[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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[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 tert-butyl N-[1-[4-[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 20620006) is tert-butyl N-[1-[4-[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 tert-butyl N-[1-[4-[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 tert-butyl N-[1-[4-[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 COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c(OC)c1.
What is the InChIKey of tert-butyl N-[1-[4-[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 RCLOFWPSMARWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN7O7/c1-24(45(30-18-17-27(51-7)23-31(30)52-8)35(49)40-26-15-13-25(39)14-16-26)32-41-29-12-10-9-11-28(29)33(47)46(32)44-21-19-43(20-22-44)34(48)38(5,6)42-36(50)53-37(2,3)4/h9-18,23-24H,19-22H2,1-8H3,(H,40,49)(H,42,50).
What are the key properties of tert-butyl N-[1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[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 731.83 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[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 20620006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).