9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate

C40H43ClN2O6 — CID 58331985

IUPAC9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
SMILESCCC[C@@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)CC1CC1
InChIInChI=1S/C40H43ClN2O6/c1-3-9-27(38(47-2)37(45)18-25-16-17-25)20-36(44)35-22-40(21-34(42-49-40)26-10-8-11-28(41)19-26)24-43(35)39(46)48-23-33-31-14-6-4-12-29(31)30-13-5-7-15-32(30)33/h4-8,10-15,19,25,27,33,35,38H,3,9,16-18,20-24H2,1-2H3/t27-,35-,38?,40+/m0/s1
InChIKeyNRKMYFBZJCKOAI-BOTROTNXSA-N
MW683.25 g/mol
LogP7.99
Rot. Bonds13

About 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate

9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate (PubChem CID 58331985) has the molecular formula C40H43ClN2O6 and a molecular weight of 683.25 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
PubChem CID58331985
Molecular FormulaC40H43ClN2O6
Molecular Weight683.25 g/mol
Exact Mass682.28
IUPAC Name9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
SMILESCCC[C@@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)CC1CC1
InChIInChI=1S/C40H43ClN2O6/c1-3-9-27(38(47-2)37(45)18-25-16-17-25)20-36(44)35-22-40(21-34(42-49-40)26-10-8-11-28(41)19-26)24-43(35)39(46)48-23-33-31-14-6-4-12-29(31)30-13-5-7-15-32(30)33/h4-8,10-15,19,25,27,33,35,38H,3,9,16-18,20-24H2,1-2H3/t27-,35-,38?,40+/m0/s1
InChIKeyNRKMYFBZJCKOAI-BOTROTNXSA-N
XLogP7.99
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.25
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 58938773
(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine
CID 123982359
(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide
CID 58331695
N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide
CID 58331633
(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione
CID 58331954
(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 172942405
(5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331892
(5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331886
N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 123229862
9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate
CID 123491413
(8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681941
methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate;methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
CID 158942531

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate (CID 58331985) is 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate is CCC[C@@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)CC1CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The InChIKey is NRKMYFBZJCKOAI-BOTROTNXSA-N. The full InChI is InChI=1S/C40H43ClN2O6/c1-3-9-27(38(47-2)37(45)18-25-16-17-25)20-36(44)35-22-40(21-34(42-49-40)26-10-8-11-28(41)19-26)24-43(35)39(46)48-23-33-31-14-6-4-12-29(31)30-13-5-7-15-32(30)33/h4-8,10-15,19,25,27,33,35,38H,3,9,16-18,20-24H2,1-2H3/t27-,35-,38?,40+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate has a molecular weight of 683.25 g/mol, XLogP of 7.99, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate is sourced from PubChem (CID 58331985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).