benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C26H25FN4O5S — CID 118187415

IUPACbenzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESO=C(Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](N1CCCC1=O)C2)OCc1ccccc1
InChIInChI=1S/C26H25FN4O5S/c27-19-8-10-22(11-9-19)37(34,35)31-16-21(30-12-4-7-25(30)32)14-23-24(31)13-20(15-28-23)29-26(33)36-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,15,21H,4,7,12,14,16-17H2,(H,29,33)/t21-/m0/s1
InChIKeyRGSRHUFLURDVBE-NRFANRHFSA-N
MW524.57 g/mol
LogP3.71
Rot. Bonds6

About benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187415) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118187415
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Namebenzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESO=C(Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](N1CCCC1=O)C2)OCc1ccccc1
InChIInChI=1S/C26H25FN4O5S/c27-19-8-10-22(11-9-19)37(34,35)31-16-21(30-12-4-7-25(30)32)14-23-24(31)13-20(15-28-23)29-26(33)36-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,15,21H,4,7,12,14,16-17H2,(H,29,33)/t21-/m0/s1
InChIKeyRGSRHUFLURDVBE-NRFANRHFSA-N
XLogP3.71
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187415) is benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is O=C(Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](N1CCCC1=O)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is RGSRHUFLURDVBE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c27-19-8-10-22(11-9-19)37(34,35)31-16-21(30-12-4-7-25(30)32)14-23-24(31)13-20(15-28-23)29-26(33)36-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,15,21H,4,7,12,14,16-17H2,(H,29,33)/t21-/m0/s1.
What are the key properties of benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 524.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).