1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one

C30H31F3N2O3 — CID 6099294

IUPAC1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
SMILESCc1cccc(C(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H31F3N2O3/c1-22-7-5-11-25(17-22)29(37)34-14-13-28(36)35(16-15-34)27(19-23-8-3-2-4-9-23)21-38-20-24-10-6-12-26(18-24)30(31,32)33/h2-12,17-18,27H,13-16,19-21H2,1H3
InChIKeyLOWXQMFTVLJMAU-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.52
Rot. Bonds8

About 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one

1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one (PubChem CID 6099294) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
PubChem CID6099294
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Name1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
SMILESCc1cccc(C(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H31F3N2O3/c1-22-7-5-11-25(17-22)29(37)34-14-13-28(36)35(16-15-34)27(19-23-8-3-2-4-9-23)21-38-20-24-10-6-12-26(18-24)30(31,32)33/h2-12,17-18,27H,13-16,19-21H2,1H3
InChIKeyLOWXQMFTVLJMAU-UHFFFAOYSA-N
XLogP5.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one (CID 6099294) is 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one is Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The InChIKey is LOWXQMFTVLJMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-22-7-5-11-25(17-22)29(37)34-14-13-28(36)35(16-15-34)27(19-23-8-3-2-4-9-23)21-38-20-24-10-6-12-26(18-24)30(31,32)33/h2-12,17-18,27H,13-16,19-21H2,1H3.
What are the key properties of 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one has a molecular weight of 524.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 6099294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).