[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid

C30H36FN3O5 — CID 67361825

IUPAC[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCOc1c(-c2ccc3c(c2)CCC3(F)C(NC(=O)O)C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C30H36FN3O5/c1-28(2,3)22-16-19(34-13-11-23(35)32-26(34)36)15-20(24(22)39-7)17-8-9-21-18(14-17)10-12-30(21,31)25(29(4,5)6)33-27(37)38/h8-9,11,13-16,25,33H,10,12H2,1-7H3,(H,37,38)(H,32,35,36)
InChIKeyOYGQSCMIYNWGCZ-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.29
Rot. Bonds5

About [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid

[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 67361825) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID67361825
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Name[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCOc1c(-c2ccc3c(c2)CCC3(F)C(NC(=O)O)C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C30H36FN3O5/c1-28(2,3)22-16-19(34-13-11-23(35)32-26(34)36)15-20(24(22)39-7)17-8-9-21-18(14-17)10-12-30(21,31)25(29(4,5)6)33-27(37)38/h8-9,11,13-16,25,33H,10,12H2,1-7H3,(H,37,38)(H,32,35,36)
InChIKeyOYGQSCMIYNWGCZ-UHFFFAOYSA-N
XLogP5.29
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid (CID 67361825) is [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid is COc1c(-c2ccc3c(c2)CCC3(F)C(NC(=O)O)C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is OYGQSCMIYNWGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-28(2,3)22-16-19(34-13-11-23(35)32-26(34)36)15-20(24(22)39-7)17-8-9-21-18(14-17)10-12-30(21,31)25(29(4,5)6)33-27(37)38/h8-9,11,13-16,25,33H,10,12H2,1-7H3,(H,37,38)(H,32,35,36).
What are the key properties of [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 537.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67361825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).