benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate

C30H29F2N3O4 — CID 118883944

IUPACbenzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate
SMILESCC[C@@](C)(CNC(=O)c1ccnc2c(OCc3c(F)cccc3F)cccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H29F2N3O4/c1-3-30(2,35-29(37)39-17-20-9-5-4-6-10-20)19-34-28(36)22-15-16-33-27-21(22)11-7-14-26(27)38-18-23-24(31)12-8-13-25(23)32/h4-16H,3,17-19H2,1-2H3,(H,34,36)(H,35,37)/t30-/m0/s1
InChIKeyLWWPTIFIENHDQS-PMERELPUSA-N
MW533.58 g/mol
LogP5.92
Rot. Bonds10

About benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate

benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate (PubChem CID 118883944) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate
PubChem CID118883944
Molecular FormulaC30H29F2N3O4
Molecular Weight533.58 g/mol
Exact Mass533.21
IUPAC Namebenzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate
SMILESCC[C@@](C)(CNC(=O)c1ccnc2c(OCc3c(F)cccc3F)cccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H29F2N3O4/c1-3-30(2,35-29(37)39-17-20-9-5-4-6-10-20)19-34-28(36)22-15-16-33-27-21(22)11-7-14-26(27)38-18-23-24(31)12-8-13-25(23)32/h4-16H,3,17-19H2,1-2H3,(H,34,36)(H,35,37)/t30-/m0/s1
InChIKeyLWWPTIFIENHDQS-PMERELPUSA-N
XLogP5.92
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate
CID 118403120
8-[(2,6-difluorophenyl)methoxy]-N-[2-(1-hydroxycyclopentyl)ethyl]quinoline-4-carboxamide
CID 118870249
benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(fluoromethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-fluoro-2-methylpropan-2-yl]carbamate
CID 118403122
benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
CID 86724674
benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate
CID 118403115
8-[(2,6-difluorophenyl)methoxy]-N-[1-(4-fluorophenyl)-2-hydroxyethyl]quinoline-4-carboxamide
CID 130318469
benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methoxy-6-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5,5,5-trifluoro-2-methylpentan-2-yl]carbamate
CID 118488462
benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
CID 129034305
8-[(2,6-difluorophenyl)methoxy]-N-[2-(1-hydroxycyclopentyl)ethyl]quinoline-4-carboxamide;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carboxylic acid
CID 161020490
[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(fluoromethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid
CID 118389660
benzyl N-(2-fluoro-6-phenylmethoxyphenyl)carbamate
CID 22078398
N-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-2-phenylmethoxypyridine-4-carboxamide
CID 69476732

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate (CID 118883944) is benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate is CC[C@@](C)(CNC(=O)c1ccnc2c(OCc3c(F)cccc3F)cccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
The InChIKey is LWWPTIFIENHDQS-PMERELPUSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-3-30(2,35-29(37)39-17-20-9-5-4-6-10-20)19-34-28(36)22-15-16-33-27-21(22)11-7-14-26(27)38-18-23-24(31)12-8-13-25(23)32/h4-16H,3,17-19H2,1-2H3,(H,34,36)(H,35,37)/t30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate has a molecular weight of 533.58 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 118883944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).