(2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine

C31H31NOS — CID 70011575

IUPAC(2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1cc2cccc(C3C[C@]34C3=CC=CCC3=CSc3ccccc34)c2o1
InChIInChI=1S/C31H31NOS/c1-21-8-7-16-32(21)17-15-24-18-22-10-6-11-25(30(22)33-24)28-19-31(28)26-12-3-2-9-23(26)20-34-29-14-5-4-13-27(29)31/h2-6,10-14,18,20-21,28H,7-9,15-17,19H2,1H3/t21-,28?,31-/m1/s1
InChIKeyUYJMSPZXWKEKMM-CNHOYVCLSA-N
MW465.66 g/mol
LogP7.76
Rot. Bonds4

About (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine

(2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine (PubChem CID 70011575) has the molecular formula C31H31NOS and a molecular weight of 465.66 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine
PubChem CID70011575
Molecular FormulaC31H31NOS
Molecular Weight465.66 g/mol
Exact Mass465.21
IUPAC Name(2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1cc2cccc(C3C[C@]34C3=CC=CCC3=CSc3ccccc34)c2o1
InChIInChI=1S/C31H31NOS/c1-21-8-7-16-32(21)17-15-24-18-22-10-6-11-25(30(22)33-24)28-19-31(28)26-12-3-2-9-23(26)20-34-29-14-5-4-13-27(29)31/h2-6,10-14,18,20-21,28H,7-9,15-17,19H2,1H3/t21-,28?,31-/m1/s1
InChIKeyUYJMSPZXWKEKMM-CNHOYVCLSA-N
XLogP7.76
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine?
The IUPAC name of (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine (CID 70011575) is (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine?
The canonical SMILES for (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine is C[C@@H]1CCCN1CCc1cc2cccc(C3C[C@]34C3=CC=CCC3=CSc3ccccc34)c2o1.
What is the InChIKey of (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine?
The InChIKey is UYJMSPZXWKEKMM-CNHOYVCLSA-N. The full InChI is InChI=1S/C31H31NOS/c1-21-8-7-16-32(21)17-15-24-18-22-10-6-11-25(30(22)33-24)28-19-31(28)26-12-3-2-9-23(26)20-34-29-14-5-4-13-27(29)31/h2-6,10-14,18,20-21,28H,7-9,15-17,19H2,1H3/t21-,28?,31-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine?
(2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine has a molecular weight of 465.66 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-[7-[(11R)-spiro[7H-benzo[c][1]benzothiepine-11,2'-cyclopropane]-1'-yl]-1-benzofuran-2-yl]ethyl]pyrrolidine is sourced from PubChem (CID 70011575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).