8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

C23H20ClFN4O — CID 137368720

IUPAC8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2cccc3c2CN(Cc2nc4nc(F)ccc4[nH]2)CC3)c(Cl)c1
InChIInChI=1S/C23H20ClFN4O/c1-30-15-5-6-17(19(24)11-15)16-4-2-3-14-9-10-29(12-18(14)16)13-22-26-20-7-8-21(25)27-23(20)28-22/h2-8,11H,9-10,12-13H2,1H3,(H,26,27,28)
InChIKeyFSAHBTGFIJCQOY-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.98
Rot. Bonds4

About 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 137368720) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID137368720
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2cccc3c2CN(Cc2nc4nc(F)ccc4[nH]2)CC3)c(Cl)c1
InChIInChI=1S/C23H20ClFN4O/c1-30-15-5-6-17(19(24)11-15)16-4-2-3-14-9-10-29(12-18(14)16)13-22-26-20-7-8-21(25)27-23(20)28-22/h2-8,11H,9-10,12-13H2,1H3,(H,26,27,28)
InChIKeyFSAHBTGFIJCQOY-UHFFFAOYSA-N
XLogP4.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 137368720) is 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc(-c2cccc3c2CN(Cc2nc4nc(F)ccc4[nH]2)CC3)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FSAHBTGFIJCQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-30-15-5-6-17(19(24)11-15)16-4-2-3-14-9-10-29(12-18(14)16)13-22-26-20-7-8-21(25)27-23(20)28-22/h2-8,11H,9-10,12-13H2,1H3,(H,26,27,28).
What are the key properties of 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 422.89 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-methoxyphenyl)-2-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 137368720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).