dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate

C35H31FN2O6 — CID 139227661

IUPACdimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate
SMILESCCCCN1C(=O)[C@]2(c3cc(F)ccc31)C(C(=O)c1ccccc1)C(C(=O)OC)=C(C(=O)OC)N1C=Cc3ccccc3[C@H]12
InChIInChI=1S/C35H31FN2O6/c1-4-5-18-37-26-16-15-23(36)20-25(26)35(34(37)42)28(30(39)22-12-7-6-8-13-22)27(32(40)43-2)29(33(41)44-3)38-19-17-21-11-9-10-14-24(21)31(35)38/h6-17,19-20,28,31H,4-5,18H2,1-3H3/t28?,31-,35+/m0/s1
InChIKeyXMTKKRWIUKNBGU-ODPNGRMBSA-N
MW594.64 g/mol
LogP5.35
Rot. Bonds7

About dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate

dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate (PubChem CID 139227661) has the molecular formula C35H31FN2O6 and a molecular weight of 594.64 g/mol. Its IUPAC name is dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate
PubChem CID139227661
Molecular FormulaC35H31FN2O6
Molecular Weight594.64 g/mol
Exact Mass594.22
IUPAC Namedimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate
SMILESCCCCN1C(=O)[C@]2(c3cc(F)ccc31)C(C(=O)c1ccccc1)C(C(=O)OC)=C(C(=O)OC)N1C=Cc3ccccc3[C@H]12
InChIInChI=1S/C35H31FN2O6/c1-4-5-18-37-26-16-15-23(36)20-25(26)35(34(37)42)28(30(39)22-12-7-6-8-13-22)27(32(40)43-2)29(33(41)44-3)38-19-17-21-11-9-10-14-24(21)31(35)38/h6-17,19-20,28,31H,4-5,18H2,1-3H3/t28?,31-,35+/m0/s1
InChIKeyXMTKKRWIUKNBGU-ODPNGRMBSA-N
XLogP5.35
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate
CID 102219887
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CID 139092822
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CID 102459968
(2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98453232
(2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124869432
(2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
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CID 100905401
3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
CID 102219896
(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100887875
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
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(2'R,3S,3'R,10'bR)-2'-(2,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate?
The IUPAC name of dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate (CID 139227661) is dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate is CCCCN1C(=O)[C@]2(c3cc(F)ccc31)C(C(=O)c1ccccc1)C(C(=O)OC)=C(C(=O)OC)N1C=Cc3ccccc3[C@H]12.
What is the InChIKey of dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate?
The InChIKey is XMTKKRWIUKNBGU-ODPNGRMBSA-N. The full InChI is InChI=1S/C35H31FN2O6/c1-4-5-18-37-26-16-15-23(36)20-25(26)35(34(37)42)28(30(39)22-12-7-6-8-13-22)27(32(40)43-2)29(33(41)44-3)38-19-17-21-11-9-10-14-24(21)31(35)38/h6-17,19-20,28,31H,4-5,18H2,1-3H3/t28?,31-,35+/m0/s1.
What are the key properties of dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate?
dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate has a molecular weight of 594.64 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate is sourced from PubChem (CID 139227661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).