1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde

C27H29FN4O5 — CID 171598711

IUPAC1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CCC(C=O)CC5)c(F)ccc43)C2=O)cc1
InChIInChI=1S/C27H29FN4O5/c1-29-25-21(8-7-20(28)24(25)30-13-11-18(16-33)12-14-30)32(27(29)36)22-9-10-23(34)31(26(22)35)15-17-3-5-19(37-2)6-4-17/h3-8,16,18,22H,9-15H2,1-2H3
InChIKeyVBEIQJKTBSJMFH-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.79
Rot. Bonds6

About 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde

1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde (PubChem CID 171598711) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
PubChem CID171598711
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Name1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CCC(C=O)CC5)c(F)ccc43)C2=O)cc1
InChIInChI=1S/C27H29FN4O5/c1-29-25-21(8-7-20(28)24(25)30-13-11-18(16-33)12-14-30)32(27(29)36)22-9-10-23(34)31(26(22)35)15-17-3-5-19(37-2)6-4-17/h3-8,16,18,22H,9-15H2,1-2H3
InChIKeyVBEIQJKTBSJMFH-UHFFFAOYSA-N
XLogP2.79
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3,5-dimethyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 170262359
3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 169121013
6-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 177302355
3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 167288819
3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
CID 177302294
tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 163400133
3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 164566952
tert-butyl N-[1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 164567881
4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 170327222
tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
CID 164567388
(1R,5S)-6-tert-butyl-3-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 155438816
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde (CID 171598711) is 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CCC(C=O)CC5)c(F)ccc43)C2=O)cc1.
What is the InChIKey of 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
The InChIKey is VBEIQJKTBSJMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-29-25-21(8-7-20(28)24(25)30-13-11-18(16-33)12-14-30)32(27(29)36)22-9-10-23(34)31(26(22)35)15-17-3-5-19(37-2)6-4-17/h3-8,16,18,22H,9-15H2,1-2H3.
What are the key properties of 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde has a molecular weight of 508.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 171598711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).