benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate

C44H48F3N3O6 — CID 58375797

IUPACbenzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(COc1ccccc1)C(=O)N2CCN(Cc1ccccc1)C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C44H48F3N3O6/c1-31(2)50(34-20-12-6-13-21-34)40(51)36-26-38-39(27-37(36)44(45,46)47)56-43(3,30-55-35-22-14-7-15-23-35)41(52)49(38)25-24-48(28-32-16-8-4-9-17-32)42(53)54-29-33-18-10-5-11-19-33/h4-5,7-11,14-19,22-23,26-27,31,34H,6,12-13,20-21,24-25,28-30H2,1-3H3
InChIKeyIYKFHCWILOCKSQ-UHFFFAOYSA-N
MW771.88 g/mol
LogP9.29
Rot. Bonds13

About benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate

benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 58375797) has the molecular formula C44H48F3N3O6 and a molecular weight of 771.88 g/mol. Its IUPAC name is benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
PubChem CID58375797
Molecular FormulaC44H48F3N3O6
Molecular Weight771.88 g/mol
Exact Mass771.35
IUPAC Namebenzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(COc1ccccc1)C(=O)N2CCN(Cc1ccccc1)C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C44H48F3N3O6/c1-31(2)50(34-20-12-6-13-21-34)40(51)36-26-38-39(27-37(36)44(45,46)47)56-43(3,30-55-35-22-14-7-15-23-35)41(52)49(38)25-24-48(28-32-16-8-4-9-17-32)42(53)54-29-33-18-10-5-11-19-33/h4-5,7-11,14-19,22-23,26-27,31,34H,6,12-13,20-21,24-25,28-30H2,1-3H3
InChIKeyIYKFHCWILOCKSQ-UHFFFAOYSA-N
XLogP9.29
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 58375797) is benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(COc1ccccc1)C(=O)N2CCN(Cc1ccccc1)C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
The InChIKey is IYKFHCWILOCKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N3O6/c1-31(2)50(34-20-12-6-13-21-34)40(51)36-26-38-39(27-37(36)44(45,46)47)56-43(3,30-55-35-22-14-7-15-23-35)41(52)49(38)25-24-48(28-32-16-8-4-9-17-32)42(53)54-29-33-18-10-5-11-19-33/h4-5,7-11,14-19,22-23,26-27,31,34H,6,12-13,20-21,24-25,28-30H2,1-3H3.
What are the key properties of benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 771.88 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 58375797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).