(1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline

C23H32FN — CID 155149479

IUPAC(1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline
SMILESCCCC1=C(C(C)C2N[C@H]3C[C@H]3C3C(C)=CC(C)=C[C@@H]23)C[C@@H](F)C=C1
InChIInChI=1S/C23H32FN/c1-5-6-16-7-8-17(24)11-18(16)15(4)23-20-10-13(2)9-14(3)22(20)19-12-21(19)25-23/h7-10,15,17,19-23,25H,5-6,11-12H2,1-4H3/t15?,17-,19+,20+,21-,22?,23?/m0/s1
InChIKeyNGIFBZJTPWNAAH-ZLVMEKEJSA-N
MW341.51 g/mol
LogP5.52
Rot. Bonds4

About (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline

(1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline (PubChem CID 155149479) has the molecular formula C23H32FN and a molecular weight of 341.51 g/mol. Its IUPAC name is (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline.

Molecular Properties

Compound Name(1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline
PubChem CID155149479
Molecular FormulaC23H32FN
Molecular Weight341.51 g/mol
Exact Mass341.25
IUPAC Name(1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline
SMILESCCCC1=C(C(C)C2N[C@H]3C[C@H]3C3C(C)=CC(C)=C[C@@H]23)C[C@@H](F)C=C1
InChIInChI=1S/C23H32FN/c1-5-6-16-7-8-17(24)11-18(16)15(4)23-20-10-13(2)9-14(3)22(20)19-12-21(19)25-23/h7-10,15,17,19-23,25H,5-6,11-12H2,1-4H3/t15?,17-,19+,20+,21-,22?,23?/m0/s1
InChIKeyNGIFBZJTPWNAAH-ZLVMEKEJSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline?
The IUPAC name of (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline (CID 155149479) is (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline.
What is the SMILES notation for (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline?
The canonical SMILES for (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline is CCCC1=C(C(C)C2N[C@H]3C[C@H]3C3C(C)=CC(C)=C[C@@H]23)C[C@@H](F)C=C1.
What is the InChIKey of (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline?
The InChIKey is NGIFBZJTPWNAAH-ZLVMEKEJSA-N. The full InChI is InChI=1S/C23H32FN/c1-5-6-16-7-8-17(24)11-18(16)15(4)23-20-10-13(2)9-14(3)22(20)19-12-21(19)25-23/h7-10,15,17,19-23,25H,5-6,11-12H2,1-4H3/t15?,17-,19+,20+,21-,22?,23?/m0/s1.
What are the key properties of (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline?
(1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline has a molecular weight of 341.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aR,7bS)-3-[1-[(5R)-5-fluoro-2-propylcyclohexa-1,3-dien-1-yl]ethyl]-5,7-dimethyl-1a,2,3,3a,7a,7b-hexahydro-1H-cyclopropa[c]isoquinoline is sourced from PubChem (CID 155149479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).