N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide

C29H29F5N2O4 — CID 54418088

IUPACN-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCN(C(=O)Cc1c(F)c(F)c(F)c(F)c1F)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C29H29F5N2O4/c1-35(19(38)11-15-21(30)23(32)25(34)24(33)22(15)31)16-6-7-29(39)18-10-14-4-5-17(37)26-20(14)28(29,27(16)40-26)8-9-36(18)12-13-2-3-13/h4-5,13,16,18,27,37,39H,2-3,6-12H2,1H3/t16-,18+,27-,28-,29+/m0/s1
InChIKeyVYVVUIZWMLOIGI-TWNNJEMFSA-N
MW564.55 g/mol
LogP3.72
Rot. Bonds5

About N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide

N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 54418088) has the molecular formula C29H29F5N2O4 and a molecular weight of 564.55 g/mol. Its IUPAC name is N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID54418088
Molecular FormulaC29H29F5N2O4
Molecular Weight564.55 g/mol
Exact Mass564.20
IUPAC NameN-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCN(C(=O)Cc1c(F)c(F)c(F)c(F)c1F)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C29H29F5N2O4/c1-35(19(38)11-15-21(30)23(32)25(34)24(33)22(15)31)16-6-7-29(39)18-10-14-4-5-17(37)26-20(14)28(29,27(16)40-26)8-9-36(18)12-13-2-3-13/h4-5,13,16,18,27,37,39H,2-3,6-12H2,1H3/t16-,18+,27-,28-,29+/m0/s1
InChIKeyVYVVUIZWMLOIGI-TWNNJEMFSA-N
XLogP3.72
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide with MolForge

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Related Compounds

N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 68969452
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 68971125
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(4-bromophenyl)-N-methylacetamide
CID 68973108
N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 59933923
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide
CID 90743941
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-pyridin-3-ylacetamide
CID 91538268
N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylbenzamide
CID 59933949
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 70222261
N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-oxo-3-phenylpropanamide
CID 59933963
N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-phenoxyacetamide
CID 59934033
N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide
CID 59934161
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(4-methylphenyl)propanamide
CID 70221250

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 54418088) is N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide is CN(C(=O)Cc1c(F)c(F)c(F)c(F)c1F)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is VYVVUIZWMLOIGI-TWNNJEMFSA-N. The full InChI is InChI=1S/C29H29F5N2O4/c1-35(19(38)11-15-21(30)23(32)25(34)24(33)22(15)31)16-6-7-29(39)18-10-14-4-5-17(37)26-20(14)28(29,27(16)40-26)8-9-36(18)12-13-2-3-13/h4-5,13,16,18,27,37,39H,2-3,6-12H2,1H3/t16-,18+,27-,28-,29+/m0/s1.
What are the key properties of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 564.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 54418088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).