N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide

C18H22N2O3 — CID 71175479

IUPACN-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
SMILESCC(=O)N[C@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3)[C@H]1O5
InChIInChI=1S/C18H22N2O3/c1-9(21)20-12-4-3-11-13-8-10-2-5-14(22)16-15(10)18(11,6-7-19-13)17(12)23-16/h2,5,11-13,17,19,22H,3-4,6-8H2,1H3,(H,20,21)/t11?,12-,13?,17-,18?/m0/s1
InChIKeyZITRIDUVGZVMMF-PNTIYJCRSA-N
MW314.38 g/mol
LogP1.22
Rot. Bonds1

About N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide

N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide (PubChem CID 71175479) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
PubChem CID71175479
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
SMILESCC(=O)N[C@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3)[C@H]1O5
InChIInChI=1S/C18H22N2O3/c1-9(21)20-12-4-3-11-13-8-10-2-5-14(22)16-15(10)18(11,6-7-19-13)17(12)23-16/h2,5,11-13,17,19,22H,3-4,6-8H2,1H3,(H,20,21)/t11?,12-,13?,17-,18?/m0/s1
InChIKeyZITRIDUVGZVMMF-PNTIYJCRSA-N
XLogP1.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The IUPAC name of N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide (CID 71175479) is N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide is CC(=O)N[C@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3)[C@H]1O5.
What is the InChIKey of N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The InChIKey is ZITRIDUVGZVMMF-PNTIYJCRSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-9(21)20-12-4-3-11-13-8-10-2-5-14(22)16-15(10)18(11,6-7-19-13)17(12)23-16/h2,5,11-13,17,19,22H,3-4,6-8H2,1H3,(H,20,21)/t11?,12-,13?,17-,18?/m0/s1.
What are the key properties of N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide has a molecular weight of 314.38 g/mol, XLogP of 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide is sourced from PubChem (CID 71175479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).