tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

C27H33FN4O4 — CID 70337187

IUPACtert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1Cc2ccncc2CC1C(=O)NC1CC1)Cc1ccccc1F
InChIInChI=1S/C27H33FN4O4/c1-27(2,3)36-26(35)31-21(12-17-6-4-5-7-22(17)28)14-24(33)32-16-18-10-11-29-15-19(18)13-23(32)25(34)30-20-8-9-20/h4-7,10-11,15,20-21,23H,8-9,12-14,16H2,1-3H3,(H,30,34)(H,31,35)/t21-,23?/m1/s1
InChIKeyAPOBDLCHIYTNLR-FKHAVUOCSA-N
MW496.58 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 70337187) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID70337187
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Nametert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1Cc2ccncc2CC1C(=O)NC1CC1)Cc1ccccc1F
InChIInChI=1S/C27H33FN4O4/c1-27(2,3)36-26(35)31-21(12-17-6-4-5-7-22(17)28)14-24(33)32-16-18-10-11-29-15-19(18)13-23(32)25(34)30-20-8-9-20/h4-7,10-11,15,20-21,23H,8-9,12-14,16H2,1-3H3,(H,30,34)(H,31,35)/t21-,23?/m1/s1
InChIKeyAPOBDLCHIYTNLR-FKHAVUOCSA-N
XLogP3.28
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

{1-[(6-Fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylcarbamoyl)-methyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 9805850
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid isobutyl ester
CID 10050053
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid tert-butyl ester
CID 11754151
2-[1-(3,4-difluorobenzyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
CID 16191289
(R)-3-Amino-4-(2-fluoro-phenyl)-1-((R)-2-pyridin-3-ylmethyl-piperazin-1-yl)-butan-1-one
CID 44394029
tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate
CID 127042452
N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide
CID 162665352
(R)-N-((S)-2-(dimethylamino)-3-(2-oxo-1,2-dihydroquinolin-6-yl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 168300283
(R)-N-((S)-2-(dimethylamino)-3-(2-oxo-1,2-dihydroquinolin-6-yl)propyl)-3-(pyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 168300284
{(R)-1-Benzyl-2-oxo-2-[(S)-2-(3-pyridin-4-yl-prop-2-ynylcarbamoyl)-pyrrolidin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 44326928
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 155583009
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 164930535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 70337187) is tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1Cc2ccncc2CC1C(=O)NC1CC1)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is APOBDLCHIYTNLR-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-27(2,3)36-26(35)31-21(12-17-6-4-5-7-22(17)28)14-24(33)32-16-18-10-11-29-15-19(18)13-23(32)25(34)30-20-8-9-20/h4-7,10-11,15,20-21,23H,8-9,12-14,16H2,1-3H3,(H,30,34)(H,31,35)/t21-,23?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 496.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70337187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).