2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

C24H18ClFN4O2 — CID 10049352

IUPAC2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESNc1cc(Cl)ccc1C(=O)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C24H18ClFN4O2/c25-14-8-9-16(19(27)12-14)23(31)29-22-24(32)30-11-10-13-4-3-6-17(21(13)30)20(28-22)15-5-1-2-7-18(15)26/h1-9,12,22H,10-11,27H2,(H,29,31)
InChIKeyIFXXLNKOQGNDTJ-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.56
Rot. Bonds3

About 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (PubChem CID 10049352) has the molecular formula C24H18ClFN4O2 and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
PubChem CID10049352
Molecular FormulaC24H18ClFN4O2
Molecular Weight448.89 g/mol
Exact Mass448.11
IUPAC Name2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESNc1cc(Cl)ccc1C(=O)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C24H18ClFN4O2/c25-14-8-9-16(19(27)12-14)23(31)29-22-24(32)30-11-10-13-4-3-6-17(21(13)30)20(28-22)15-5-1-2-7-18(15)26/h1-9,12,22H,10-11,27H2,(H,29,31)
InChIKeyIFXXLNKOQGNDTJ-UHFFFAOYSA-N
XLogP3.56
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The IUPAC name of 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (CID 10049352) is 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.
What is the SMILES notation for 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The canonical SMILES for 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is Nc1cc(Cl)ccc1C(=O)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O.
What is the InChIKey of 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The InChIKey is IFXXLNKOQGNDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O2/c25-14-8-9-16(19(27)12-14)23(31)29-22-24(32)30-11-10-13-4-3-6-17(21(13)30)20(28-22)15-5-1-2-7-18(15)26/h1-9,12,22H,10-11,27H2,(H,29,31).
What are the key properties of 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide has a molecular weight of 448.89 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is sourced from PubChem (CID 10049352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).