2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one

C27H27FN2O4 — CID 87773002

IUPAC2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2Cc4c(F)cccc4C2=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H27FN2O4/c1-2-11-29-12-10-26-22-15-6-7-20(31)23(22)34-24(26)19(8-9-27(26,33)21(29)13-15)30-14-17-16(25(30)32)4-3-5-18(17)28/h2-7,19,21,24,31,33H,1,8-14H2/t19-,21-,24+,26+,27-/m1/s1
InChIKeySMPFAGGOFYCKIX-XGTKUTNFSA-N
MW462.52 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one

2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one (PubChem CID 87773002) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one
PubChem CID87773002
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2Cc4c(F)cccc4C2=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H27FN2O4/c1-2-11-29-12-10-26-22-15-6-7-20(31)23(22)34-24(26)19(8-9-27(26,33)21(29)13-15)30-14-17-16(25(30)32)4-3-5-18(17)28/h2-7,19,21,24,31,33H,1,8-14H2/t19-,21-,24+,26+,27-/m1/s1
InChIKeySMPFAGGOFYCKIX-XGTKUTNFSA-N
XLogP2.90
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one with MolForge

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Related Compounds

2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-fluoro-3H-isoindol-1-one
CID 87772153
2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid
CID 69301034
2-[(4S,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 58603865
2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid
CID 11635789
2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid
CID 87772607
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
N-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]formamide
CID 88947671
(4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 91246683
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-hydroxybenzamide
CID 56966723
(4R,4aS,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303884

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one (CID 87773002) is 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2Cc4c(F)cccc4C2=O)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one?
The InChIKey is SMPFAGGOFYCKIX-XGTKUTNFSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-2-11-29-12-10-26-22-15-6-7-20(31)23(22)34-24(26)19(8-9-27(26,33)21(29)13-15)30-14-17-16(25(30)32)4-3-5-18(17)28/h2-7,19,21,24,31,33H,1,8-14H2/t19-,21-,24+,26+,27-/m1/s1.
What are the key properties of 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one?
2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one has a molecular weight of 462.52 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 87773002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).