2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide

C31H35BrFN3O6 — CID 67139615

IUPAC2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(Oc2ccc(CC(=O)O)cn2)c(C(C)(C)C)c1
InChIInChI=1S/C31H34FN3O6.BrH/c1-6-39-24-14-20-16-35(30(33)27(20)28(32)29(24)40-7-2)17-22(36)19-9-10-23(21(13-19)31(3,4)5)41-25-11-8-18(15-34-25)12-26(37)38;/h8-11,13-15,33H,6-7,12,16-17H2,1-5H3,(H,37,38);1H/b33-30-;
InChIKeyZSUVLWLJFIPALP-LFYSYJDQSA-N
MW644.54 g/mol
LogP6.34
Rot. Bonds11

About 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide

2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide (PubChem CID 67139615) has the molecular formula C31H35BrFN3O6 and a molecular weight of 644.54 g/mol. Its IUPAC name is 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide
PubChem CID67139615
Molecular FormulaC31H35BrFN3O6
Molecular Weight644.54 g/mol
Exact Mass643.17
IUPAC Name2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(Oc2ccc(CC(=O)O)cn2)c(C(C)(C)C)c1
InChIInChI=1S/C31H34FN3O6.BrH/c1-6-39-24-14-20-16-35(30(33)27(20)28(32)29(24)40-7-2)17-22(36)19-9-10-23(21(13-19)31(3,4)5)41-25-11-8-18(15-34-25)12-26(37)38;/h8-11,13-15,33H,6-7,12,16-17H2,1-5H3,(H,37,38);1H/b33-30-;
InChIKeyZSUVLWLJFIPALP-LFYSYJDQSA-N
XLogP6.34
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.54
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide?
The IUPAC name of 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide (CID 67139615) is 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide?
The canonical SMILES for 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(Oc2ccc(CC(=O)O)cn2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide?
The InChIKey is ZSUVLWLJFIPALP-LFYSYJDQSA-N. The full InChI is InChI=1S/C31H34FN3O6.BrH/c1-6-39-24-14-20-16-35(30(33)27(20)28(32)29(24)40-7-2)17-22(36)19-9-10-23(21(13-19)31(3,4)5)41-25-11-8-18(15-34-25)12-26(37)38;/h8-11,13-15,33H,6-7,12,16-17H2,1-5H3,(H,37,38);1H/b33-30-;.
What are the key properties of 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide?
2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide has a molecular weight of 644.54 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide is sourced from PubChem (CID 67139615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).