10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C29H28BrN3O2S — CID 11678522

IUPAC10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESO=C1c2cc3sccc3n2CC(C(=O)NC2CCCCC2)(c2ccccc2)N1Cc1cccc(Br)c1
InChIInChI=1S/C29H28BrN3O2S/c30-22-11-7-8-20(16-22)18-33-27(34)25-17-26-24(14-15-36-26)32(25)19-29(33,21-9-3-1-4-10-21)28(35)31-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,23H,2,5-6,12-13,18-19H2,(H,31,35)
InChIKeyVKTONHCOHKVHBU-UHFFFAOYSA-N
MW562.53 g/mol
LogP6.47
Rot. Bonds5

About 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 11678522) has the molecular formula C29H28BrN3O2S and a molecular weight of 562.53 g/mol. Its IUPAC name is 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID11678522
Molecular FormulaC29H28BrN3O2S
Molecular Weight562.53 g/mol
Exact Mass561.11
IUPAC Name10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESO=C1c2cc3sccc3n2CC(C(=O)NC2CCCCC2)(c2ccccc2)N1Cc1cccc(Br)c1
InChIInChI=1S/C29H28BrN3O2S/c30-22-11-7-8-20(16-22)18-33-27(34)25-17-26-24(14-15-36-26)32(25)19-29(33,21-9-3-1-4-10-21)28(35)31-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,23H,2,5-6,12-13,18-19H2,(H,31,35)
InChIKeyVKTONHCOHKVHBU-UHFFFAOYSA-N
XLogP6.47
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

(11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 98269827
(3R)-N-cyclohexyl-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92706490
(3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98280395
10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 143131183
10-[(4-chlorophenyl)methyl]-N-cyclohexyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756134
N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 20919189
(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98280348
N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514690
(11R)-10-[(4-chlorophenyl)methyl]-N-cyclopentyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903378
(11R)-N-cyclopentyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737308
(3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98280312
(11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737401

Frequently Asked Questions

What is the IUPAC name of 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 11678522) is 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is O=C1c2cc3sccc3n2CC(C(=O)NC2CCCCC2)(c2ccccc2)N1Cc1cccc(Br)c1.
What is the InChIKey of 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is VKTONHCOHKVHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O2S/c30-22-11-7-8-20(16-22)18-33-27(34)25-17-26-24(14-15-36-26)32(25)19-29(33,21-9-3-1-4-10-21)28(35)31-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,23H,2,5-6,12-13,18-19H2,(H,31,35).
What are the key properties of 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 562.53 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-bromophenyl)methyl]-N-cyclohexyl-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 11678522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).