[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone

C25H21F2N5O3 — CID 42633121

IUPAC[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1ccc(-c3nn[nH]n3)cc1)CC2
InChIInChI=1S/C25H21F2N5O3/c1-34-17-12-16-10-11-32(25(33)15-8-6-14(7-9-15)24-28-30-31-29-24)23(21(16)20(13-17)35-2)18-4-3-5-19(26)22(18)27/h3-9,12-13,23H,10-11H2,1-2H3,(H,28,29,30,31)
InChIKeyGUFAGGSVHXXMQW-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.95
Rot. Bonds5

About [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone

[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 42633121) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID42633121
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1ccc(-c3nn[nH]n3)cc1)CC2
InChIInChI=1S/C25H21F2N5O3/c1-34-17-12-16-10-11-32(25(33)15-8-6-14(7-9-15)24-28-30-31-29-24)23(21(16)20(13-17)35-2)18-4-3-5-19(26)22(18)27/h3-9,12-13,23H,10-11H2,1-2H3,(H,28,29,30,31)
InChIKeyGUFAGGSVHXXMQW-UHFFFAOYSA-N
XLogP3.95
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone (CID 42633121) is [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone is COc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1ccc(-c3nn[nH]n3)cc1)CC2.
What is the InChIKey of [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is GUFAGGSVHXXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-34-17-12-16-10-11-32(25(33)15-8-6-14(7-9-15)24-28-30-31-29-24)23(21(16)20(13-17)35-2)18-4-3-5-19(26)22(18)27/h3-9,12-13,23H,10-11H2,1-2H3,(H,28,29,30,31).
What are the key properties of [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 477.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 42633121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).