tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone

C60H80F4N6O8 — CID 161259521

About tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone (PubChem CID 161259521) has the molecular formula C60H80F4N6O8 and a molecular weight of 1089.33 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone
• PubChem CID: 161259521
• Molecular Formula: C60H80F4N6O8
• Molecular Weight: 1089.33 g/mol
• Exact Mass: 1088.60
• IUPAC Name: tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1COCc2ccc(CC(C)(C)C)cc21.CC(=O)n1ccnc1.CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)COC2
• InChI: InChI=1S/C29H40F2N2O4.C26H34F2N2O3.C5H6N2O/c1-28(2,3)14-18-7-8-20-16-36-17-25(23(20)11-18)32-15-26(34)24(33-27(35)37-29(4,5)6)12-19-9-21(30)13-22(31)10-19;1-16(31)30-23(10-18-7-20(27)11-21(28)8-18)25(32)13-29-24-15-33-14-19-6-5-17(9-22(19)24)12-26(2,3)4;1-5(8)7-3-2-6-4-7/h7-11,13,24-26,32,34H,12,14-17H2,1-6H3,(H,33,35);5-9,11,23-25,29,32H,10,12-15H2,1-4H3,(H,30,31);2-4H,1H3/t24?,25?,26-;23?,24?,25-;/m11./s1
• InChIKey: VCJGISYIRVPLGD-QPCIPPIDSA-N
• XLogP: 9.58
• TPSA: 185.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.33
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone?

The IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone (CID 161259521) is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone.

What is the SMILES notation for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone?

The canonical SMILES for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone is CC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1COCc2ccc(CC(C)(C)C)cc21.CC(=O)n1ccnc1.CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)COC2.

What is the InChIKey of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone?

The InChIKey is VCJGISYIRVPLGD-QPCIPPIDSA-N. The full InChI is InChI=1S/C29H40F2N2O4.C26H34F2N2O3.C5H6N2O/c1-28(2,3)14-18-7-8-20-16-36-17-25(23(20)11-18)32-15-26(34)24(33-27(35)37-29(4,5)6)12-19-9-21(30)13-22(31)10-19;1-16(31)30-23(10-18-7-20(27)11-21(28)8-18)25(32)13-29-24-15-33-14-19-6-5-17(9-22(19)24)12-26(2,3)4;1-5(8)7-3-2-6-4-7/h7-11,13,24-26,32,34H,12,14-17H2,1-6H3,(H,33,35);5-9,11,23-25,29,32H,10,12-15H2,1-4H3,(H,30,31);2-4H,1H3/t24?,25?,26-;23?,24?,25-;/m11./s1.

What are the key properties of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone?

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone has a molecular weight of 1089.33 g/mol, XLogP of 9.58, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone is sourced from PubChem (CID 161259521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).