3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C33H33FN4O4 — CID 146598736

IUPAC3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCC(F)CN(Cc3ccccc3)Cc3ccccc3)c21
InChIInChI=1S/C33H33FN4O4/c1-36-31-26(14-8-16-28(31)38(33(36)41)29-17-18-30(39)35-32(29)40)15-9-19-42-23-27(34)22-37(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-8,10-14,16,27,29H,17-23H2,1H3,(H,35,39,40)
InChIKeySBPNMHPKVZDEQJ-UHFFFAOYSA-N
MW568.65 g/mol
LogP3.73
Rot. Bonds10

About 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146598736) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146598736
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC Name3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCC(F)CN(Cc3ccccc3)Cc3ccccc3)c21
InChIInChI=1S/C33H33FN4O4/c1-36-31-26(14-8-16-28(31)38(33(36)41)29-17-18-30(39)35-32(29)40)15-9-19-42-23-27(34)22-37(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-8,10-14,16,27,29H,17-23H2,1H3,(H,35,39,40)
InChIKeySBPNMHPKVZDEQJ-UHFFFAOYSA-N
XLogP3.73
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146598736) is 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCC(F)CN(Cc3ccccc3)Cc3ccccc3)c21.
What is the InChIKey of 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is SBPNMHPKVZDEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-36-31-26(14-8-16-28(31)38(33(36)41)29-17-18-30(39)35-32(29)40)15-9-19-42-23-27(34)22-37(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-8,10-14,16,27,29H,17-23H2,1H3,(H,35,39,40).
What are the key properties of 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 568.65 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(dibenzylamino)-2-fluoropropoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146598736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).