2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate

C17H23N2O8P — CID 89432068

IUPAC2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate
SMILESC=CC(=O)NCC12C=CC(C(C)C)(O1)C1C(=O)N(CCOP(=O)(O)O)C(=O)C12
InChIInChI=1S/C17H23N2O8P/c1-4-11(20)18-9-16-5-6-17(27-16,10(2)3)13-12(16)14(21)19(15(13)22)7-8-26-28(23,24)25/h4-6,10,12-13H,1,7-9H2,2-3H3,(H,18,20)(H2,23,24,25)
InChIKeyBLSFZJBCJBDJHP-UHFFFAOYSA-N
MW414.35 g/mol
LogP-0.27
Rot. Bonds8

About 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate

2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate (PubChem CID 89432068) has the molecular formula C17H23N2O8P and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate
PubChem CID89432068
Molecular FormulaC17H23N2O8P
Molecular Weight414.35 g/mol
Exact Mass414.12
IUPAC Name2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate
SMILESC=CC(=O)NCC12C=CC(C(C)C)(O1)C1C(=O)N(CCOP(=O)(O)O)C(=O)C12
InChIInChI=1S/C17H23N2O8P/c1-4-11(20)18-9-16-5-6-17(27-16,10(2)3)13-12(16)14(21)19(15(13)22)7-8-26-28(23,24)25/h4-6,10,12-13H,1,7-9H2,2-3H3,(H,18,20)(H2,23,24,25)
InChIKeyBLSFZJBCJBDJHP-UHFFFAOYSA-N
XLogP-0.27
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate 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 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate (CID 89432068) is 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate is C=CC(=O)NCC12C=CC(C(C)C)(O1)C1C(=O)N(CCOP(=O)(O)O)C(=O)C12.
What is the InChIKey of 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate?
The InChIKey is BLSFZJBCJBDJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2O8P/c1-4-11(20)18-9-16-5-6-17(27-16,10(2)3)13-12(16)14(21)19(15(13)22)7-8-26-28(23,24)25/h4-6,10,12-13H,1,7-9H2,2-3H3,(H,18,20)(H2,23,24,25).
What are the key properties of 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate?
2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate has a molecular weight of 414.35 g/mol, XLogP of -0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-4-propan-2-yl-7-[(prop-2-enoylamino)methyl]-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 89432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).