(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione

C27H27F3N2O3 — CID 59975456

IUPAC(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione
SMILESCC1OC(=O)C2CC3NC(=O)CCCC3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12
InChIInChI=1S/C27H27F3N2O3/c1-15-25-21(20-6-3-7-24(33)32-23(20)13-22(25)26(34)35-15)11-10-19-9-8-17(14-31-19)16-4-2-5-18(12-16)27(28,29)30/h2,4-5,8-12,14-15,20-23,25H,3,6-7,13H2,1H3,(H,32,33)/b11-10+/t15?,20?,21-,22?,23?,25?/m0/s1
InChIKeyQSNAOAAWTJHLEX-RWISJUABSA-N
MW484.52 g/mol
LogP5.26
Rot. Bonds3

About (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione

(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione (PubChem CID 59975456) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione.

Molecular Properties

Compound Name(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione
PubChem CID59975456
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione
SMILESCC1OC(=O)C2CC3NC(=O)CCCC3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12
InChIInChI=1S/C27H27F3N2O3/c1-15-25-21(20-6-3-7-24(33)32-23(20)13-22(25)26(34)35-15)11-10-19-9-8-17(14-31-19)16-4-2-5-18(12-16)27(28,29)30/h2,4-5,8-12,14-15,20-23,25H,3,6-7,13H2,1H3,(H,32,33)/b11-10+/t15?,20?,21-,22?,23?,25?/m0/s1
InChIKeyQSNAOAAWTJHLEX-RWISJUABSA-N
XLogP5.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione with MolForge

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Related Compounds

(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3,5-dione
CID 161332779
(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90816549
(1R)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 10299088
bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
CID 159481197
1-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-3-methylurea
CID 58939086
(3R,3aS,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 142820781
(1R,3aR,4aS,6R,8aR,9S,9aS)-N-ethyl-1-methyl-3-oxo-9-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 91575224
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686
(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-(methylamino)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91184017
(1R,3aR,4aR,6R,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 70924335
(1R,4aR,9aS)-6-amino-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91427180
(3R,3aS,4S,4aR,6S,8aS,9aR)-6-amino-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 91128479

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione?
The IUPAC name of (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione (CID 59975456) is (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione.
What is the SMILES notation for (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione?
The canonical SMILES for (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione is CC1OC(=O)C2CC3NC(=O)CCCC3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12.
What is the InChIKey of (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione?
The InChIKey is QSNAOAAWTJHLEX-RWISJUABSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-15-25-21(20-6-3-7-24(33)32-23(20)13-22(25)26(34)35-15)11-10-19-9-8-17(14-31-19)16-4-2-5-18(12-16)27(28,29)30/h2,4-5,8-12,14-15,20-23,25H,3,6-7,13H2,1H3,(H,32,33)/b11-10+/t15?,20?,21-,22?,23?,25?/m0/s1.
What are the key properties of (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione?
(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione has a molecular weight of 484.52 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione is sourced from PubChem (CID 59975456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).