3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one

C29H27ClFN3O3 — CID 66889812

IUPAC3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one
SMILESCOc1c(F)c2c(-c3ccc(OCc4ccccc4)c(Cl)c3)nc3c(c(C)[nH]n3C(C)(C)C)c2cc1=O
InChIInChI=1S/C29H27ClFN3O3/c1-16-23-19-14-21(35)27(36-5)25(31)24(19)26(32-28(23)34(33-16)29(2,3)4)18-11-12-22(20(30)13-18)37-15-17-9-7-6-8-10-17/h6-14,33H,15H2,1-5H3
InChIKeySBUXPZGDOWONBO-UHFFFAOYSA-N
MW520.00 g/mol
LogP6.99
Rot. Bonds5

About 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one

3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one (PubChem CID 66889812) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one.

Molecular Properties

Compound Name3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one
PubChem CID66889812
Molecular FormulaC29H27ClFN3O3
Molecular Weight520.00 g/mol
Exact Mass519.17
IUPAC Name3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one
SMILESCOc1c(F)c2c(-c3ccc(OCc4ccccc4)c(Cl)c3)nc3c(c(C)[nH]n3C(C)(C)C)c2cc1=O
InChIInChI=1S/C29H27ClFN3O3/c1-16-23-19-14-21(35)27(36-5)25(31)24(19)26(32-28(23)34(33-16)29(2,3)4)18-11-12-22(20(30)13-18)37-15-17-9-7-6-8-10-17/h6-14,33H,15H2,1-5H3
InChIKeySBUXPZGDOWONBO-UHFFFAOYSA-N
XLogP6.99
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one?
The IUPAC name of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one (CID 66889812) is 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one.
What is the SMILES notation for 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one?
The canonical SMILES for 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one is COc1c(F)c2c(-c3ccc(OCc4ccccc4)c(Cl)c3)nc3c(c(C)[nH]n3C(C)(C)C)c2cc1=O.
What is the InChIKey of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one?
The InChIKey is SBUXPZGDOWONBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c1-16-23-19-14-21(35)27(36-5)25(31)24(19)26(32-28(23)34(33-16)29(2,3)4)18-11-12-22(20(30)13-18)37-15-17-9-7-6-8-10-17/h6-14,33H,15H2,1-5H3.
What are the key properties of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one?
3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one has a molecular weight of 520.00 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-8-one is sourced from PubChem (CID 66889812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).