5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate

C34H40BrFN2O4 — CID 70525809

IUPAC5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCCCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H40BrFN2O4/c1-34(36,29-16-14-26(15-17-29)25-12-6-4-7-13-25)33(40)42-21-11-5-10-20-41-32(39)27-22-28(31(37)30(35)23-27)24-38-18-8-2-3-9-19-38/h4,6-7,12-17,22-23H,2-3,5,8-11,18-21,24,37H2,1H3
InChIKeyDMBBBLNLGGQLBL-UHFFFAOYSA-N
MW639.61 g/mol
LogP7.83
Rot. Bonds12

About 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate

5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate (PubChem CID 70525809) has the molecular formula C34H40BrFN2O4 and a molecular weight of 639.61 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate.

Molecular Properties

Compound Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
PubChem CID70525809
Molecular FormulaC34H40BrFN2O4
Molecular Weight639.61 g/mol
Exact Mass638.22
IUPAC Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCCCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H40BrFN2O4/c1-34(36,29-16-14-26(15-17-29)25-12-6-4-7-13-25)33(40)42-21-11-5-10-20-41-32(39)27-22-28(31(37)30(35)23-27)24-38-18-8-2-3-9-19-38/h4,6-7,12-17,22-23H,2-3,5,8-11,18-21,24,37H2,1H3
InChIKeyDMBBBLNLGGQLBL-UHFFFAOYSA-N
XLogP7.83
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate (CID 70525809) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate is CC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCCCC2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
The InChIKey is DMBBBLNLGGQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BrFN2O4/c1-34(36,29-16-14-26(15-17-29)25-12-6-4-7-13-25)33(40)42-21-11-5-10-20-41-32(39)27-22-28(31(37)30(35)23-27)24-38-18-8-2-3-9-19-38/h4,6-7,12-17,22-23H,2-3,5,8-11,18-21,24,37H2,1H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate has a molecular weight of 639.61 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate is sourced from PubChem (CID 70525809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).