(Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid

C24H27N3O7 — CID 142918041

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid
SMILESO=C(O)CC(C/C(O)=C/C(=O)NCCc1ccc2c(n1)NCCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N3O7/c28-18(10-16(12-23(30)31)15-2-4-19-21(11-15)34-14-33-19)13-22(29)25-8-6-17-3-5-20-24(27-17)26-7-1-9-32-20/h2-5,11,13,16,28H,1,6-10,12,14H2,(H,25,29)(H,26,27)(H,30,31)/b18-13-
InChIKeyFDOREYWTFCRRFV-AQTBWJFISA-N
MW469.49 g/mol
LogP2.75
Rot. Bonds9

About (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid

(Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid (PubChem CID 142918041) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid
PubChem CID142918041
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid
SMILESO=C(O)CC(C/C(O)=C/C(=O)NCCc1ccc2c(n1)NCCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N3O7/c28-18(10-16(12-23(30)31)15-2-4-19-21(11-15)34-14-33-19)13-22(29)25-8-6-17-3-5-20-24(27-17)26-7-1-9-32-20/h2-5,11,13,16,28H,1,6-10,12,14H2,(H,25,29)(H,26,27)(H,30,31)/b18-13-
InChIKeyFDOREYWTFCRRFV-AQTBWJFISA-N
XLogP2.75
TPSA139.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
CID 142918081
3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid
CID 142918074
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-5-yl]butanoic acid
CID 10160963
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
CID 10226804
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]imidazol-1-yl]butanoic acid
CID 10183164
3-(1,3-benzodioxol-5-yl)-4-[1-(4-chlorophenyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10347808
3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
CID 10118036
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10096029
(3S)-3-(1,3-benzodioxol-5-yl)-4-[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 67560790
3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 59981030
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid (CID 142918041) is (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid is O=C(O)CC(C/C(O)=C/C(=O)NCCc1ccc2c(n1)NCCCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid?
The InChIKey is FDOREYWTFCRRFV-AQTBWJFISA-N. The full InChI is InChI=1S/C24H27N3O7/c28-18(10-16(12-23(30)31)15-2-4-19-21(11-15)34-14-33-19)13-22(29)25-8-6-17-3-5-20-24(27-17)26-7-1-9-32-20/h2-5,11,13,16,28H,1,6-10,12,14H2,(H,25,29)(H,26,27)(H,30,31)/b18-13-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid?
(Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid has a molecular weight of 469.49 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxo-7-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethylamino]hept-5-enoic acid is sourced from PubChem (CID 142918041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).