tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate

C27H34FN3O3 — CID 118429941

IUPACtert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc3cc(F)ccc23)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN3O3/c1-17(2)14-27(7,31-25(32)34-26(4,5)6)16-33-24-15-30-22(12-18(24)3)21-10-11-29-23-13-19(28)8-9-20(21)23/h8-13,15,17H,14,16H2,1-7H3,(H,31,32)/t27-/m0/s1
InChIKeyNFTPBBCMDGZSHJ-MHZLTWQESA-N
MW467.59 g/mol
LogP6.45
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429941) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429941
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Nametert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc3cc(F)ccc23)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN3O3/c1-17(2)14-27(7,31-25(32)34-26(4,5)6)16-33-24-15-30-22(12-18(24)3)21-10-11-29-23-13-19(28)8-9-20(21)23/h8-13,15,17H,14,16H2,1-7H3,(H,31,32)/t27-/m0/s1
InChIKeyNFTPBBCMDGZSHJ-MHZLTWQESA-N
XLogP6.45
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 118429941) is tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is Cc1cc(-c2ccnc3cc(F)ccc23)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is NFTPBBCMDGZSHJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-17(2)14-27(7,31-25(32)34-26(4,5)6)16-33-24-15-30-22(12-18(24)3)21-10-11-29-23-13-19(28)8-9-20(21)23/h8-13,15,17H,14,16H2,1-7H3,(H,31,32)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 467.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[6-(7-fluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).