(1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane

C25H26ClNO2 — CID 50906618

IUPAC(1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESC[C@H](c1cccc2ccccc12)N1C[C@@H]2O[C@@H]2[C@H](OCc2ccccc2)[C@H]1CCl
InChIInChI=1S/C25H26ClNO2/c1-17(20-13-7-11-19-10-5-6-12-21(19)20)27-15-23-25(29-23)24(22(27)14-26)28-16-18-8-3-2-4-9-18/h2-13,17,22-25H,14-16H2,1H3/t17-,22-,23+,24-,25+/m1/s1
InChIKeyGYGWGICKXXTAML-GBLYOKOSSA-N
MW407.94 g/mol
LogP5.18
Rot. Bonds6

About (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane

(1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 50906618) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID50906618
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name(1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESC[C@H](c1cccc2ccccc12)N1C[C@@H]2O[C@@H]2[C@H](OCc2ccccc2)[C@H]1CCl
InChIInChI=1S/C25H26ClNO2/c1-17(20-13-7-11-19-10-5-6-12-21(19)20)27-15-23-25(29-23)24(22(27)14-26)28-16-18-8-3-2-4-9-18/h2-13,17,22-25H,14-16H2,1H3/t17-,22-,23+,24-,25+/m1/s1
InChIKeyGYGWGICKXXTAML-GBLYOKOSSA-N
XLogP5.18
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane (CID 50906618) is (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane is C[C@H](c1cccc2ccccc12)N1C[C@@H]2O[C@@H]2[C@H](OCc2ccccc2)[C@H]1CCl.
What is the InChIKey of (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is GYGWGICKXXTAML-GBLYOKOSSA-N. The full InChI is InChI=1S/C25H26ClNO2/c1-17(20-13-7-11-19-10-5-6-12-21(19)20)27-15-23-25(29-23)24(22(27)14-26)28-16-18-8-3-2-4-9-18/h2-13,17,22-25H,14-16H2,1H3/t17-,22-,23+,24-,25+/m1/s1.
What are the key properties of (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane?
(1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 407.94 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 50906618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).