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

C27H29FN4O6S — CID 118185251

IUPACbenzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ncc(NC(=O)OCc3ccccc3)cc2N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H29FN4O6S/c1-27(2,3)38-26(34)31-21-13-23-24(32(16-21)39(35,36)22-11-9-19(28)10-12-22)14-20(15-29-23)30-25(33)37-17-18-7-5-4-6-8-18/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyFAWIQCHGSOFQRJ-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.61
Rot. Bonds6

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

benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118185251) has the molecular formula C27H29FN4O6S and a molecular weight of 556.62 g/mol. Its IUPAC name is benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118185251
Molecular FormulaC27H29FN4O6S
Molecular Weight556.62 g/mol
Exact Mass556.18
IUPAC Namebenzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ncc(NC(=O)OCc3ccccc3)cc2N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H29FN4O6S/c1-27(2,3)38-26(34)31-21-13-23-24(32(16-21)39(35,36)22-11-9-19(28)10-12-22)14-20(15-29-23)30-25(33)37-17-18-7-5-4-6-8-18/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyFAWIQCHGSOFQRJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118185251) is benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)OC(=O)NC1Cc2ncc(NC(=O)OCc3ccccc3)cc2N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is FAWIQCHGSOFQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O6S/c1-27(2,3)38-26(34)31-21-13-23-24(32(16-21)39(35,36)22-11-9-19(28)10-12-22)14-20(15-29-23)30-25(33)37-17-18-7-5-4-6-8-18/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-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-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118185251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).