tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate

C27H30FN3O3 — CID 68782951

IUPACtert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)N(C)C2CC2)c1-c1ccccc1
InChIInChI=1S/C27H30FN3O3/c1-16(29-26(33)34-27(2,3)4)24-22(17-9-7-6-8-10-17)23(25(32)31(5)19-12-13-19)20-15-18(28)11-14-21(20)30-24/h6-11,14-16,19H,12-13H2,1-5H3,(H,29,33)
InChIKeyVVQKSZSUCJJPHY-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate

tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate (PubChem CID 68782951) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate
PubChem CID68782951
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Nametert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)N(C)C2CC2)c1-c1ccccc1
InChIInChI=1S/C27H30FN3O3/c1-16(29-26(33)34-27(2,3)4)24-22(17-9-7-6-8-10-17)23(25(32)31(5)19-12-13-19)20-15-18(28)11-14-21(20)30-24/h6-11,14-16,19H,12-13H2,1-5H3,(H,29,33)
InChIKeyVVQKSZSUCJJPHY-UHFFFAOYSA-N
XLogP5.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate (CID 68782951) is tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)N(C)C2CC2)c1-c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate?
The InChIKey is VVQKSZSUCJJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-16(29-26(33)34-27(2,3)4)24-22(17-9-7-6-8-10-17)23(25(32)31(5)19-12-13-19)20-15-18(28)11-14-21(20)30-24/h6-11,14-16,19H,12-13H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate has a molecular weight of 463.55 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 68782951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).