tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate

C27H27FN4O2 — CID 67599683

IUPACtert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
SMILESCc1cccnc1-c1c(-c2ccccn2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12
InChIInChI=1S/C27H27FN4O2/c1-16-9-8-14-30-24(16)22-19-15-18(28)11-12-20(19)32-25(23(22)21-10-6-7-13-29-21)17(2)31-26(33)34-27(3,4)5/h6-15,17H,1-5H3,(H,31,33)
InChIKeyXFKXOJIGRBBXQW-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate

tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate (PubChem CID 67599683) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
PubChem CID67599683
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Nametert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
SMILESCc1cccnc1-c1c(-c2ccccn2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12
InChIInChI=1S/C27H27FN4O2/c1-16-9-8-14-30-24(16)22-19-15-18(28)11-12-20(19)32-25(23(22)21-10-6-7-13-29-21)17(2)31-26(33)34-27(3,4)5/h6-15,17H,1-5H3,(H,31,33)
InChIKeyXFKXOJIGRBBXQW-UHFFFAOYSA-N
XLogP6.39
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate (CID 67599683) is tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate is Cc1cccnc1-c1c(-c2ccccn2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12.
What is the InChIKey of tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate?
The InChIKey is XFKXOJIGRBBXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-16-9-8-14-30-24(16)22-19-15-18(28)11-12-20(19)32-25(23(22)21-10-6-7-13-29-21)17(2)31-26(33)34-27(3,4)5/h6-15,17H,1-5H3,(H,31,33).
What are the key properties of tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 67599683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).