2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C28H26ClFN2O4 — CID 139511515

IUPAC2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C28H26ClFN2O4/c1-28(2,3)20-8-6-17(14-21(20)29)32-25(15-4-9-22-23(12-15)36-11-10-35-22)24(26(31)33)18-7-5-16(30)13-19(18)27(32)34/h4-9,12-14,24-25H,10-11H2,1-3H3,(H2,31,33)
InChIKeyVOQHYKWKGMWOQK-UHFFFAOYSA-N
MW508.98 g/mol
LogP5.52
Rot. Bonds3

About 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 139511515) has the molecular formula C28H26ClFN2O4 and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID139511515
Molecular FormulaC28H26ClFN2O4
Molecular Weight508.98 g/mol
Exact Mass508.16
IUPAC Name2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C28H26ClFN2O4/c1-28(2,3)20-8-6-17(14-21(20)29)32-25(15-4-9-22-23(12-15)36-11-10-35-22)24(26(31)33)18-7-5-16(30)13-19(18)27(32)34/h4-9,12-14,24-25H,10-11H2,1-3H3,(H2,31,33)
InChIKeyVOQHYKWKGMWOQK-UHFFFAOYSA-N
XLogP5.52
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511254
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511377
(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 139511315
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 139511250
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine
CID 159434428
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511658
(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511335
(3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511320
2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511505
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511542
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 177055639

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 139511515) is 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VOQHYKWKGMWOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O4/c1-28(2,3)20-8-6-17(14-21(20)29)32-25(15-4-9-22-23(12-15)36-11-10-35-22)24(26(31)33)18-7-5-16(30)13-19(18)27(32)34/h4-9,12-14,24-25H,10-11H2,1-3H3,(H2,31,33).
What are the key properties of 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 508.98 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 139511515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).