tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate

C30H33FN4O5S — CID 169122688

IUPACtert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CCc2nc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2C1
InChIInChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(37)34(17-20-10-6-4-7-11-20)22-14-15-24-23(16-22)26(31)27(35-18-25(36)33-41(35)38)28(32-24)39-19-21-12-8-5-9-13-21/h4-13,22H,14-19H2,1-3H3,(H,33,36)
InChIKeyFFOJBTBQJYHCNT-UHFFFAOYSA-N
MW580.68 g/mol
LogP4.61
Rot. Bonds7

About tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate

tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate (PubChem CID 169122688) has the molecular formula C30H33FN4O5S and a molecular weight of 580.68 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate
PubChem CID169122688
Molecular FormulaC30H33FN4O5S
Molecular Weight580.68 g/mol
Exact Mass580.22
IUPAC Nametert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CCc2nc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2C1
InChIInChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(37)34(17-20-10-6-4-7-11-20)22-14-15-24-23(16-22)26(31)27(35-18-25(36)33-41(35)38)28(32-24)39-19-21-12-8-5-9-13-21/h4-13,22H,14-19H2,1-3H3,(H,33,36)
InChIKeyFFOJBTBQJYHCNT-UHFFFAOYSA-N
XLogP4.61
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate
CID 169122685
tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate
CID 137480660
tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
CID 156517782
tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
CID 172608152
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
CID 170052315
tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate
CID 176675172
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
CID 156799175
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate
CID 58780820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate (CID 169122688) is tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCc2nc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2C1.
What is the InChIKey of tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate?
The InChIKey is FFOJBTBQJYHCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(37)34(17-20-10-6-4-7-11-20)22-14-15-24-23(16-22)26(31)27(35-18-25(36)33-41(35)38)28(32-24)39-19-21-12-8-5-9-13-21/h4-13,22H,14-19H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate?
tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate has a molecular weight of 580.68 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate is sourced from PubChem (CID 169122688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).