(E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide

C26H20FN3O2 — CID 10410143

IUPAC(E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C26H20FN3O2/c27-21-12-5-4-10-19(21)23-20-11-6-9-18-15-16-30(24(18)20)26(32)25(29-23)28-22(31)14-13-17-7-2-1-3-8-17/h1-14,25H,15-16H2,(H,28,31)/b14-13+
InChIKeyPOBDWSZGXFFWJM-BUHFOSPRSA-N
MW425.46 g/mol
LogP3.72
Rot. Bonds4

About (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide

(E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide (PubChem CID 10410143) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide
PubChem CID10410143
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name(E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C26H20FN3O2/c27-21-12-5-4-10-19(21)23-20-11-6-9-18-15-16-30(24(18)20)26(32)25(29-23)28-22(31)14-13-17-7-2-1-3-8-17/h1-14,25H,15-16H2,(H,28,31)/b14-13+
InChIKeyPOBDWSZGXFFWJM-BUHFOSPRSA-N
XLogP3.72
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide
CID 14748585
4-fluoro-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 70108759
N-[(11R)-6-chloro-9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 101001865
N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 10342086
9-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 15704066
(E)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
CID 11741399
3,4,5-trimethoxy-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 15816256
3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide
CID 22098181
N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)-6,7-dihydro-1H-indole-2-carboxamide
CID 142975076
(11R)-11-amino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 10084879
(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl) N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]carbamate
CID 70109109
(E)-N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 95985178

Frequently Asked Questions

What is the IUPAC name of (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide (CID 10410143) is (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O.
What is the InChIKey of (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide?
The InChIKey is POBDWSZGXFFWJM-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H20FN3O2/c27-21-12-5-4-10-19(21)23-20-11-6-9-18-15-16-30(24(18)20)26(32)25(29-23)28-22(31)14-13-17-7-2-1-3-8-17/h1-14,25H,15-16H2,(H,28,31)/b14-13+.
What are the key properties of (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide?
(E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide has a molecular weight of 425.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 10410143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).