(4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C23H28BrNO3 — CID 173439108

IUPAC(4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1cc(Br)c2c3c1OC1C(=O)[C@@H](C)[C@H](C)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C23H28BrNO3/c1-11-12(2)20(26)22-23-6-7-25(10-13-4-5-13)16(18(11)23)8-14-15(24)9-17(27-3)21(28-22)19(14)23/h9,11-13,16,18,22H,4-8,10H2,1-3H3/t11-,12-,16+,18-,22?,23-/m0/s1
InChIKeyLOFXOVREAFUTPN-ZKHUDKRGSA-N
MW446.39 g/mol
LogP3.97
Rot. Bonds3

About (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 173439108) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID173439108
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name(4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1cc(Br)c2c3c1OC1C(=O)[C@@H](C)[C@H](C)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C23H28BrNO3/c1-11-12(2)20(26)22-23-6-7-25(10-13-4-5-13)16(18(11)23)8-14-15(24)9-17(27-3)21(28-22)19(14)23/h9,11-13,16,18,22H,4-8,10H2,1-3H3/t11-,12-,16+,18-,22?,23-/m0/s1
InChIKeyLOFXOVREAFUTPN-ZKHUDKRGSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,6S,7aR,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-6-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70547914
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57188379
(4R,4aR,5R,7aR,12bS)-3-(cyclobutylmethyl)-5-ethyl-9-methoxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56628092
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
CID 69122528
(4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10027810
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 20639231
4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122966
(4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 23238961
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-ynamide
CID 22884517
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68538309
(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10456067

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 173439108) is (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1cc(Br)c2c3c1OC1C(=O)[C@@H](C)[C@H](C)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is LOFXOVREAFUTPN-ZKHUDKRGSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-11-12(2)20(26)22-23-6-7-25(10-13-4-5-13)16(18(11)23)8-14-15(24)9-17(27-3)21(28-22)19(14)23/h9,11-13,16,18,22H,4-8,10H2,1-3H3/t11-,12-,16+,18-,22?,23-/m0/s1.
What are the key properties of (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 446.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 173439108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).