N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C42H39F3N6O5 — CID 22720191

IUPACN-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(NC(=O)C(=O)c2c3n(c4ccccc24)CCNCC3)c1.O=C(Nc1cccc(C(F)(F)F)c1)C(=O)c1c2n(c3ccccc13)CCNCC2
InChIInChI=1S/C21H18F3N3O2.C21H21N3O3/c22-21(23,24)13-4-3-5-14(12-13)26-20(29)19(28)18-15-6-1-2-7-16(15)27-11-10-25-9-8-17(18)27;1-27-15-6-4-5-14(13-15)23-21(26)20(25)19-16-7-2-3-8-17(16)24-12-11-22-10-9-18(19)24/h1-7,12,25H,8-11H2,(H,26,29);2-8,13,22H,9-12H2,1H3,(H,23,26)
InChIKeyLAIWKMURWZNFDQ-UHFFFAOYSA-N
MW764.81 g/mol
LogP6.24
Rot. Bonds7

About N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 22720191) has the molecular formula C42H39F3N6O5 and a molecular weight of 764.81 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID22720191
Molecular FormulaC42H39F3N6O5
Molecular Weight764.81 g/mol
Exact Mass764.29
IUPAC NameN-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(NC(=O)C(=O)c2c3n(c4ccccc24)CCNCC3)c1.O=C(Nc1cccc(C(F)(F)F)c1)C(=O)c1c2n(c3ccccc13)CCNCC2
InChIInChI=1S/C21H18F3N3O2.C21H21N3O3/c22-21(23,24)13-4-3-5-14(12-13)26-20(29)19(28)18-15-6-1-2-7-16(15)27-11-10-25-9-8-17(18)27;1-27-15-6-4-5-14(13-15)23-21(26)20(25)19-16-7-2-3-8-17(16)24-12-11-22-10-9-18(19)24/h1-7,12,25H,8-11H2,(H,26,29);2-8,13,22H,9-12H2,1H3,(H,23,26)
InChIKeyLAIWKMURWZNFDQ-UHFFFAOYSA-N
XLogP6.24
TPSA135.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 22720191) is N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cccc(NC(=O)C(=O)c2c3n(c4ccccc24)CCNCC3)c1.O=C(Nc1cccc(C(F)(F)F)c1)C(=O)c1c2n(c3ccccc13)CCNCC2.
What is the InChIKey of N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LAIWKMURWZNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2.C21H21N3O3/c22-21(23,24)13-4-3-5-14(12-13)26-20(29)19(28)18-15-6-1-2-7-16(15)27-11-10-25-9-8-17(18)27;1-27-15-6-4-5-14(13-15)23-21(26)20(25)19-16-7-2-3-8-17(16)24-12-11-22-10-9-18(19)24/h1-7,12,25H,8-11H2,(H,26,29);2-8,13,22H,9-12H2,1H3,(H,23,26).
What are the key properties of N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 764.81 g/mol, XLogP of 6.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22720191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).