(5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline

C25H27FN2OS — CID 45486484

IUPAC(5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline
SMILESCO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C25H27FN2OS/c1-24-15-28-16-27-23(17-9-11-19(26)12-10-17)20(28)14-18(24)6-4-7-21(24)25(2,29-3)22-8-5-13-30-22/h5,8-14,16,21H,4,6-7,15H2,1-3H3/t21-,24-,25-/m0/s1
InChIKeyDQSFCOKHCJUZSN-TUSQITKMSA-N
MW422.57 g/mol
LogP6.52
Rot. Bonds4

About (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline

(5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline (PubChem CID 45486484) has the molecular formula C25H27FN2OS and a molecular weight of 422.57 g/mol. Its IUPAC name is (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline.

Molecular Properties

Compound Name(5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline
PubChem CID45486484
Molecular FormulaC25H27FN2OS
Molecular Weight422.57 g/mol
Exact Mass422.18
IUPAC Name(5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline
SMILESCO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C25H27FN2OS/c1-24-15-28-16-27-23(17-9-11-19(26)12-10-17)20(28)14-18(24)6-4-7-21(24)25(2,29-3)22-8-5-13-30-22/h5,8-14,16,21H,4,6-7,15H2,1-3H3/t21-,24-,25-/m0/s1
InChIKeyDQSFCOKHCJUZSN-TUSQITKMSA-N
XLogP6.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline?
The IUPAC name of (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline (CID 45486484) is (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline.
What is the SMILES notation for (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline?
The canonical SMILES for (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline is CO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C.
What is the InChIKey of (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline?
The InChIKey is DQSFCOKHCJUZSN-TUSQITKMSA-N. The full InChI is InChI=1S/C25H27FN2OS/c1-24-15-28-16-27-23(17-9-11-19(26)12-10-17)20(28)14-18(24)6-4-7-21(24)25(2,29-3)22-8-5-13-30-22/h5,8-14,16,21H,4,6-7,15H2,1-3H3/t21-,24-,25-/m0/s1.
What are the key properties of (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline?
(5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline has a molecular weight of 422.57 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-methoxy-1-thiophen-2-ylethyl]-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinoline is sourced from PubChem (CID 45486484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).