methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate

C78H111F6N9O15 — CID 123732066

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

methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 123732066) has the molecular formula C78H111F6N9O15 and a molecular weight of 1528.78 g/mol. Its IUPAC name is methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
• PubChem CID: 123732066
• Molecular Formula: C78H111F6N9O15
• Molecular Weight: 1528.78 g/mol
• Exact Mass: 1527.81
• IUPAC Name: methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
• SMILES: CCC1(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCNC(=O)OC)C1=O.CC[C@@]1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCNC(=O)OC)C1=O.CC[C@]1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCNC(=O)OC)C1=O
• InChI: InChI=1S/2C26H36F3N3O5.C26H39N3O5/c2*1-6-25(4)23(34)31(13-12-30-24(35)36-5)20-14-18(19(26(27,28)29)15-21(20)37-25)22(33)32(16(2)3)17-10-8-7-9-11-17;1-7-26(5)24(31)28(14-13-27-25(32)33-6)21-16-20(18(4)15-22(21)34-26)23(30)29(17(2)3)19-11-9-8-10-12-19/h2*14-17H,6-13H2,1-5H3,(H,30,35);15-17,19H,7-14H2,1-6H3,(H,27,32)/t2*25-;/m10./s1
• InChIKey: RNPHUWHGOIEPIU-GXNIFFBWSA-N
• XLogP: 14.71
• TPSA: 264.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.78
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 123732066) is methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is CCC1(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCNC(=O)OC)C1=O.CC[C@@]1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCNC(=O)OC)C1=O.CC[C@]1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCNC(=O)OC)C1=O.

What is the InChIKey of methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The InChIKey is RNPHUWHGOIEPIU-GXNIFFBWSA-N. The full InChI is InChI=1S/2C26H36F3N3O5.C26H39N3O5/c2*1-6-25(4)23(34)31(13-12-30-24(35)36-5)20-14-18(19(26(27,28)29)15-21(20)37-25)22(33)32(16(2)3)17-10-8-7-9-11-17;1-7-26(5)24(31)28(14-13-27-25(32)33-6)21-16-20(18(4)15-22(21)34-26)23(30)29(17(2)3)19-11-9-8-10-12-19/h2*14-17H,6-13H2,1-5H3,(H,30,35);15-17,19H,7-14H2,1-6H3,(H,27,32)/t2*25-;/m10./s1.

What are the key properties of methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 1528.78 g/mol, XLogP of 14.71, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;methyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 123732066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).