(7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid

C23H23NO7 — CID 175373662

IUPAC(7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid
SMILESC=CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(=O)c(C(=O)O)cc21
InChIInChI=1S/C23H23NO7/c1-5-19(26)24-16-8-6-12-10-18(29-2)21(30-3)22(31-4)20(12)13-7-9-17(25)15(23(27)28)11-14(13)16/h5,7,9-11,16H,1,6,8H2,2-4H3,(H,24,26)(H,27,28)/t16-/m0/s1
InChIKeyPHJSHVQDGXDTHS-INIZCTEOSA-N
MW425.44 g/mol
LogP2.73
Rot. Bonds6

About (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid

(7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid (PubChem CID 175373662) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid.

Molecular Properties

Compound Name(7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid
PubChem CID175373662
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name(7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid
SMILESC=CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(=O)c(C(=O)O)cc21
InChIInChI=1S/C23H23NO7/c1-5-19(26)24-16-8-6-12-10-18(29-2)21(30-3)22(31-4)20(12)13-7-9-17(25)15(23(27)28)11-14(13)16/h5,7,9-11,16H,1,6,8H2,2-4H3,(H,24,26)(H,27,28)/t16-/m0/s1
InChIKeyPHJSHVQDGXDTHS-INIZCTEOSA-N
XLogP2.73
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid?
The IUPAC name of (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid (CID 175373662) is (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid.
What is the SMILES notation for (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid?
The canonical SMILES for (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid is C=CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(=O)c(C(=O)O)cc21.
What is the InChIKey of (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid?
The InChIKey is PHJSHVQDGXDTHS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23NO7/c1-5-19(26)24-16-8-6-12-10-18(29-2)21(30-3)22(31-4)20(12)13-7-9-17(25)15(23(27)28)11-14(13)16/h5,7,9-11,16H,1,6,8H2,2-4H3,(H,24,26)(H,27,28)/t16-/m0/s1.
What are the key properties of (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid?
(7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1,2,3-trimethoxy-10-oxo-7-(prop-2-enoylamino)-6,7-dihydro-5H-benzo[a]heptalene-9-carboxylic acid is sourced from PubChem (CID 175373662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).