4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

C25H20Cl2N4O2 — CID 10648358

IUPAC4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESCc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2
InChIInChI=1S/C25H20Cl2N4O2/c1-13-9-15-7-8-31-22(15)17(10-13)21(14-5-3-2-4-6-14)29-23(25(31)33)30-24(32)16-11-18(26)20(28)19(27)12-16/h2-6,9-12,23H,7-8,28H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyIQZZOLVGBYWFIM-QHCPKHFHSA-N
MW479.37 g/mol
LogP4.38
Rot. Bonds3

About 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (PubChem CID 10648358) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
PubChem CID10648358
Molecular FormulaC25H20Cl2N4O2
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESCc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2
InChIInChI=1S/C25H20Cl2N4O2/c1-13-9-15-7-8-31-22(15)17(10-13)21(14-5-3-2-4-6-14)29-23(25(31)33)30-24(32)16-11-18(26)20(28)19(27)12-16/h2-6,9-12,23H,7-8,28H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyIQZZOLVGBYWFIM-QHCPKHFHSA-N
XLogP4.38
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide with MolForge

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Related Compounds

4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3,5-dichlorobenzamide
CID 9826435
N-[[(3R)-1-(2,2,2-Trifluoroethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin]-3-yl]-3,5-dichlorobenzamide
CID 10097695
4-[3-[3-(2,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10118295
4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10140335
4-[3-[3-(3,5-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10229253
4-[3-[3-(2,5-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10301074
4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 10525677
3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10528189
N-[(11R)-6-acetamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-4-amino-3,5-dichlorobenzamide
CID 10577926
2-(3,5-Dichloro-phenyl)-N-((R)-1-isopropyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-acetamide
CID 10600764
4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 10602385
3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10624061

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (CID 10648358) is 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2.
What is the InChIKey of 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The InChIKey is IQZZOLVGBYWFIM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-13-9-15-7-8-31-22(15)17(10-13)21(14-5-3-2-4-6-14)29-23(25(31)33)30-24(32)16-11-18(26)20(28)19(27)12-16/h2-6,9-12,23H,7-8,28H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide has a molecular weight of 479.37 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is sourced from PubChem (CID 10648358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).