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

C26H21Cl2N5O3 — CID 10577926

IUPACN-[(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
SMILESCC(=O)Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2
InChIInChI=1S/C26H21Cl2N5O3/c1-13(34)30-17-9-15-7-8-33-23(15)18(12-17)22(14-5-3-2-4-6-14)31-24(26(33)36)32-25(35)16-10-19(27)21(29)20(28)11-16/h2-6,9-12,24H,7-8,29H2,1H3,(H,30,34)(H,32,35)/t24-/m0/s1
InChIKeyDXBKTQMADALMPE-DEOSSOPVSA-N
MW522.39 g/mol
LogP4.03
Rot. Bonds4

About 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

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 (PubChem CID 10577926) has the molecular formula C26H21Cl2N5O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID10577926
Molecular FormulaC26H21Cl2N5O3
Molecular Weight522.39 g/mol
Exact Mass521.10
IUPAC NameN-[(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
SMILESCC(=O)Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2
InChIInChI=1S/C26H21Cl2N5O3/c1-13(34)30-17-9-15-7-8-33-23(15)18(12-17)22(14-5-3-2-4-6-14)31-24(26(33)36)32-25(35)16-10-19(27)21(29)20(28)11-16/h2-6,9-12,24H,7-8,29H2,1H3,(H,30,34)(H,32,35)/t24-/m0/s1
InChIKeyDXBKTQMADALMPE-DEOSSOPVSA-N
XLogP4.03
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2.
What is the InChIKey of 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?
The InChIKey is DXBKTQMADALMPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21Cl2N5O3/c1-13(34)30-17-9-15-7-8-33-23(15)18(12-17)22(14-5-3-2-4-6-14)31-24(26(33)36)32-25(35)16-10-19(27)21(29)20(28)11-16/h2-6,9-12,24H,7-8,29H2,1H3,(H,30,34)(H,32,35)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 522.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10577926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).