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

C27H29FN4O6S — CID 139267874

IUPACbenzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H29FN4O6S/c1-27(2,3)38-26(34)30-20-14-24-23(29-15-20)13-21(31-25(33)37-17-18-7-5-4-6-8-18)16-32(24)39(35,36)22-11-9-19(28)10-12-22/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,30,34)(H,31,33)/t21-/m0/s1
InChIKeyUCYYEVUWBOGVOA-NRFANRHFSA-N
MW556.62 g/mol
LogP4.61
Rot. Bonds6

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

benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 139267874) has the molecular formula C27H29FN4O6S and a molecular weight of 556.62 g/mol. Its IUPAC name is benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
PubChem CID139267874
Molecular FormulaC27H29FN4O6S
Molecular Weight556.62 g/mol
Exact Mass556.18
IUPAC Namebenzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H29FN4O6S/c1-27(2,3)38-26(34)30-20-14-24-23(29-15-20)13-21(31-25(33)37-17-18-7-5-4-6-8-18)16-32(24)39(35,36)22-11-9-19(28)10-12-22/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,30,34)(H,31,33)/t21-/m0/s1
InChIKeyUCYYEVUWBOGVOA-NRFANRHFSA-N
XLogP4.61
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Benzyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3242494
Benzyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3244936
US10221146, Example 73
CID 118185251
benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118186255
Tert-butyl (5-((4-fluorophenyl)sulfonyl)-7-hydroxy-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187205
US10221146, Example 72
CID 118187349
(S)-tert-butyl (5-((4-fluorophenyl)sulfonyl)-6-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 139267873
US10745364, Example 74A
CID 140747585
benzyl tert-butyl (1-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-1,2,3,4-tetrahydro-1,5-naphthyridine-3,7-diyl)dicarbamate
CID 118186256
(S)-benzyl (5-((4-fluorophenyl)sulfonyl)-7-(2-oxopyrrolidin-1-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187415
Benzyl tert-butyl (1-((3-cyanophenyl)sulfonyl)-1,2,3,4-tetrahydro-1,5-naphthyridine-3,7-diyl)dicarbamate
CID 118186254
2-pyridylmethyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 472450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate (CID 139267874) is benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](NC(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is UCYYEVUWBOGVOA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29FN4O6S/c1-27(2,3)38-26(34)30-20-14-24-23(29-15-20)13-21(31-25(33)37-17-18-7-5-4-6-8-18)16-32(24)39(35,36)22-11-9-19(28)10-12-22/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,30,34)(H,31,33)/t21-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 556.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 139267874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).