3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide

C25H14Cl4N4O3 — CID 155813573

IUPAC3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide
SMILESCN1C(=O)c2cc(Cl)nc3c(NC(=O)c4cccc(Cl)c4)c(Cl)c(NC(=O)c4cccc(Cl)c4)c1c23
InChIInChI=1S/C25H14Cl4N4O3/c1-33-22-17-15(25(33)36)10-16(28)30-19(17)20(31-23(34)11-4-2-6-13(26)8-11)18(29)21(22)32-24(35)12-5-3-7-14(27)9-12/h2-10H,1H3,(H,31,34)(H,32,35)
InChIKeyFCOLUPBVCHXNIG-UHFFFAOYSA-N
MW560.22 g/mol
LogP6.94
Rot. Bonds4

About 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide

3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide (PubChem CID 155813573) has the molecular formula C25H14Cl4N4O3 and a molecular weight of 560.22 g/mol. Its IUPAC name is 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide
PubChem CID155813573
Molecular FormulaC25H14Cl4N4O3
Molecular Weight560.22 g/mol
Exact Mass557.98
IUPAC Name3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide
SMILESCN1C(=O)c2cc(Cl)nc3c(NC(=O)c4cccc(Cl)c4)c(Cl)c(NC(=O)c4cccc(Cl)c4)c1c23
InChIInChI=1S/C25H14Cl4N4O3/c1-33-22-17-15(25(33)36)10-16(28)30-19(17)20(31-23(34)11-4-2-6-13(26)8-11)18(29)21(22)32-24(35)12-5-3-7-14(27)9-12/h2-10H,1H3,(H,31,34)(H,32,35)
InChIKeyFCOLUPBVCHXNIG-UHFFFAOYSA-N
XLogP6.94
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.22
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide?
The IUPAC name of 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide (CID 155813573) is 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide?
The canonical SMILES for 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide is CN1C(=O)c2cc(Cl)nc3c(NC(=O)c4cccc(Cl)c4)c(Cl)c(NC(=O)c4cccc(Cl)c4)c1c23.
What is the InChIKey of 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide?
The InChIKey is FCOLUPBVCHXNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl4N4O3/c1-33-22-17-15(25(33)36)10-16(28)30-19(17)20(31-23(34)11-4-2-6-13(26)8-11)18(29)21(22)32-24(35)12-5-3-7-14(27)9-12/h2-10H,1H3,(H,31,34)(H,32,35).
What are the key properties of 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide?
3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide has a molecular weight of 560.22 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide is sourced from PubChem (CID 155813573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).