(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol

C23H27FN2O — CID 45486474

IUPAC(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol
SMILESC=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C23H27FN2O/c1-4-12-23(3,27)20-7-5-6-17-13-19-21(16-8-10-18(24)11-9-16)25-15-26(19)14-22(17,20)2/h4,8-11,13,15,20,27H,1,5-7,12,14H2,2-3H3/t20-,22-,23+/m0/s1
InChIKeyFBQILQSOCPDASN-ACIOBRDBSA-N
MW366.48 g/mol
LogP5.22
Rot. Bonds4

About (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol

(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol (PubChem CID 45486474) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol
PubChem CID45486474
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol
SMILESC=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C23H27FN2O/c1-4-12-23(3,27)20-7-5-6-17-13-19-21(16-8-10-18(24)11-9-16)25-15-26(19)14-22(17,20)2/h4,8-11,13,15,20,27H,1,5-7,12,14H2,2-3H3/t20-,22-,23+/m0/s1
InChIKeyFBQILQSOCPDASN-ACIOBRDBSA-N
XLogP5.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol?
The IUPAC name of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol (CID 45486474) is (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol.
What is the SMILES notation for (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol?
The canonical SMILES for (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol is C=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C.
What is the InChIKey of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol?
The InChIKey is FBQILQSOCPDASN-ACIOBRDBSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-4-12-23(3,27)20-7-5-6-17-13-19-21(16-8-10-18(24)11-9-16)25-15-26(19)14-22(17,20)2/h4,8-11,13,15,20,27H,1,5-7,12,14H2,2-3H3/t20-,22-,23+/m0/s1.
What are the key properties of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol?
(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol has a molecular weight of 366.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]pent-4-en-2-ol is sourced from PubChem (CID 45486474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).