5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide

C30H24ClFN4O3 — CID 171902848

IUPAC5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)ccc1F
InChIInChI=1S/C30H24ClFN4O3/c31-23-7-3-6-20(16-9-11-24(32)22(12-16)28(33)37)27(23)17-8-10-21-25(13-17)35-30(39)36(29(21)38)26-15-34-14-18-4-1-2-5-19(18)26/h1-7,9,11-12,14-15,17,21,25H,8,10,13H2,(H2,33,37)(H,35,39)
InChIKeyVDFGVQIUPYNMNK-UHFFFAOYSA-N
MW543.00 g/mol
LogP5.80
Rot. Bonds4

About 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide

5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide (PubChem CID 171902848) has the molecular formula C30H24ClFN4O3 and a molecular weight of 543.00 g/mol. Its IUPAC name is 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide
PubChem CID171902848
Molecular FormulaC30H24ClFN4O3
Molecular Weight543.00 g/mol
Exact Mass542.15
IUPAC Name5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)ccc1F
InChIInChI=1S/C30H24ClFN4O3/c31-23-7-3-6-20(16-9-11-24(32)22(12-16)28(33)37)27(23)17-8-10-21-25(13-17)35-30(39)36(29(21)38)26-15-34-14-18-4-1-2-5-19(18)26/h1-7,9,11-12,14-15,17,21,25H,8,10,13H2,(H2,33,37)(H,35,39)
InChIKeyVDFGVQIUPYNMNK-UHFFFAOYSA-N
XLogP5.80
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide?
The IUPAC name of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide (CID 171902848) is 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide?
The canonical SMILES for 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)ccc1F.
What is the InChIKey of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide?
The InChIKey is VDFGVQIUPYNMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN4O3/c31-23-7-3-6-20(16-9-11-24(32)22(12-16)28(33)37)27(23)17-8-10-21-25(13-17)35-30(39)36(29(21)38)26-15-34-14-18-4-1-2-5-19(18)26/h1-7,9,11-12,14-15,17,21,25H,8,10,13H2,(H2,33,37)(H,35,39).
What are the key properties of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide?
5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide has a molecular weight of 543.00 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 171902848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).