3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate

C26H30F2N2O4 — CID 143489450

IUPAC3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate
SMILESCCC1(C)Cc2ccccc2NC/C(C(=O)OCCCO)=C\N(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H30F2N2O4/c1-3-26(2)14-19-7-4-5-8-23(19)29-15-20(25(33)34-12-6-11-31)16-30(17-26)24(32)18-9-10-21(27)22(28)13-18/h4-5,7-10,13,16,29,31H,3,6,11-12,14-15,17H2,1-2H3/b20-16+
InChIKeyKESPRTOEJVGCSS-CAPFRKAQSA-N
MW472.53 g/mol
LogP4.30
Rot. Bonds6

About 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate

3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate (PubChem CID 143489450) has the molecular formula C26H30F2N2O4 and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate
PubChem CID143489450
Molecular FormulaC26H30F2N2O4
Molecular Weight472.53 g/mol
Exact Mass472.22
IUPAC Name3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate
SMILESCCC1(C)Cc2ccccc2NC/C(C(=O)OCCCO)=C\N(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H30F2N2O4/c1-3-26(2)14-19-7-4-5-8-23(19)29-15-20(25(33)34-12-6-11-31)16-30(17-26)24(32)18-9-10-21(27)22(28)13-18/h4-5,7-10,13,16,29,31H,3,6,11-12,14-15,17H2,1-2H3/b20-16+
InChIKeyKESPRTOEJVGCSS-CAPFRKAQSA-N
XLogP4.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate?
The IUPAC name of 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate (CID 143489450) is 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate.
What is the SMILES notation for 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate?
The canonical SMILES for 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate is CCC1(C)Cc2ccccc2NC/C(C(=O)OCCCO)=C\N(C(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate?
The InChIKey is KESPRTOEJVGCSS-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H30F2N2O4/c1-3-26(2)14-19-7-4-5-8-23(19)29-15-20(25(33)34-12-6-11-31)16-30(17-26)24(32)18-9-10-21(27)22(28)13-18/h4-5,7-10,13,16,29,31H,3,6,11-12,14-15,17H2,1-2H3/b20-16+.
What are the key properties of 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate?
3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl (3E)-5-(3,4-difluorobenzoyl)-7-ethyl-7-methyl-1,2,6,8-tetrahydro-1,5-benzodiazecine-3-carboxylate is sourced from PubChem (CID 143489450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).