[1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate

C27H31F2N5O6 — CID 139441317

About [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate

[1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate (PubChem CID 139441317) has the molecular formula C27H31F2N5O6 and a molecular weight of 559.57 g/mol. Its IUPAC name is [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• PubChem CID: 139441317
• Molecular Formula: C27H31F2N5O6
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.22
• IUPAC Name: [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)OC(C)C(=O)NC(C(=O)N1Cc2cc(N)ccc2C1C(=O)Nc1c(F)cccc1F)C1CCOCC1
• InChI: InChI=1S/C27H31F2N5O6/c1-14(40-27(38)31-2)24(35)32-21(15-8-10-39-11-9-15)26(37)34-13-16-12-17(30)6-7-18(16)23(34)25(36)33-22-19(28)4-3-5-20(22)29/h3-7,12,14-15,21,23H,8-11,13,30H2,1-2H3,(H,31,38)(H,32,35)(H,33,36)
• InChIKey: STEKTJPZNZEZFG-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 152.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The IUPAC name of [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate (CID 139441317) is [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

What is the SMILES notation for [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The canonical SMILES for [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate is CNC(=O)OC(C)C(=O)NC(C(=O)N1Cc2cc(N)ccc2C1C(=O)Nc1c(F)cccc1F)C1CCOCC1.

What is the InChIKey of [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The InChIKey is STEKTJPZNZEZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O6/c1-14(40-27(38)31-2)24(35)32-21(15-8-10-39-11-9-15)26(37)34-13-16-12-17(30)6-7-18(16)23(34)25(36)33-22-19(28)4-3-5-20(22)29/h3-7,12,14-15,21,23H,8-11,13,30H2,1-2H3,(H,31,38)(H,32,35)(H,33,36).

What are the key properties of [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

[1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate has a molecular weight of 559.57 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[5-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate is sourced from PubChem (CID 139441317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).