1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one

C20H21N5O2 — CID 123231603

IUPAC1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cn3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C20H21N5O2/c1-2-18(27)24-9-8-16-15(10-24)11-25-19(16)20(21-13-22-25)23-17(12-26)14-6-4-3-5-7-14/h2-7,11,13,17,26H,1,8-10,12H2,(H,21,22,23)
InChIKeyIREOUZFOMJAIDI-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.95
Rot. Bonds5

About 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one

1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one (PubChem CID 123231603) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one
PubChem CID123231603
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cn3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C20H21N5O2/c1-2-18(27)24-9-8-16-15(10-24)11-25-19(16)20(21-13-22-25)23-17(12-26)14-6-4-3-5-7-14/h2-7,11,13,17,26H,1,8-10,12H2,(H,21,22,23)
InChIKeyIREOUZFOMJAIDI-UHFFFAOYSA-N
XLogP1.95
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one (CID 123231603) is 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(cn3ncnc(NC(CO)c4ccccc4)c23)C1.
What is the InChIKey of 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one?
The InChIKey is IREOUZFOMJAIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-18(27)24-9-8-16-15(10-24)11-25-19(16)20(21-13-22-25)23-17(12-26)14-6-4-3-5-7-14/h2-7,11,13,17,26H,1,8-10,12H2,(H,21,22,23).
What are the key properties of 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one?
1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one has a molecular weight of 363.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one is sourced from PubChem (CID 123231603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).