ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C27H23F2NO3 — CID 53301230

IUPACethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12
InChIInChI=1S/C27H23F2NO3/c1-3-33-26(32)27-14-18-11-16(2)9-10-19(18)24(27)30(15-17-7-5-4-6-8-17)25(31)20-12-22(28)23(29)13-21(20)27/h4-13,24H,3,14-15H2,1-2H3/t24-,27+/m1/s1
InChIKeyCBYZWQWUKDOWJY-SQHAQQRYSA-N
MW447.48 g/mol
LogP5.03
Rot. Bonds4

About ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301230) has the molecular formula C27H23F2NO3 and a molecular weight of 447.48 g/mol. Its IUPAC name is ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301230
Molecular FormulaC27H23F2NO3
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Nameethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12
InChIInChI=1S/C27H23F2NO3/c1-3-33-26(32)27-14-18-11-16(2)9-10-19(18)24(27)30(15-17-7-5-4-6-8-17)25(31)20-12-22(28)23(29)13-21(20)27/h4-13,24H,3,14-15H2,1-2H3/t24-,27+/m1/s1
InChIKeyCBYZWQWUKDOWJY-SQHAQQRYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301230) is ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12.
What is the InChIKey of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is CBYZWQWUKDOWJY-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H23F2NO3/c1-3-33-26(32)27-14-18-11-16(2)9-10-19(18)24(27)30(15-17-7-5-4-6-8-17)25(31)20-12-22(28)23(29)13-21(20)27/h4-13,24H,3,14-15H2,1-2H3/t24-,27+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).