2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide

C34H56BrFN4O5 — CID 162458277

About 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide

2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide (PubChem CID 162458277) has the molecular formula C34H56BrFN4O5 and a molecular weight of 699.75 g/mol. Its IUPAC name is 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide
• PubChem CID: 162458277
• Molecular Formula: C34H56BrFN4O5
• Molecular Weight: 699.75 g/mol
• Exact Mass: 698.34
• IUPAC Name: 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide
• SMILES: CC1NCOC1COC1CC2CCN(C[C@@H](O)CNC(=O)C3CCC4CN(C(=O)C5CCC(Br)CC5)CCC4C3)CC2CC1F
• InChI: InChI=1S/C34H56BrFN4O5/c1-21-32(45-20-38-21)19-44-31-14-24-8-10-39(16-27(24)13-30(31)36)18-29(41)15-37-33(42)25-2-3-26-17-40(11-9-23(26)12-25)34(43)22-4-6-28(35)7-5-22/h21-32,38,41H,2-20H2,1H3,(H,37,42)/t21?,22?,23?,24?,25?,26?,27?,28?,29-,30?,31?,32?/m0/s1
• InChIKey: LTYWLWLFXXGZQU-URLFBVHVSA-N
• XLogP: 3.47
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide?

The IUPAC name of 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide (CID 162458277) is 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide.

What is the SMILES notation for 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide?

The canonical SMILES for 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide is CC1NCOC1COC1CC2CCN(C[C@@H](O)CNC(=O)C3CCC4CN(C(=O)C5CCC(Br)CC5)CCC4C3)CC2CC1F.

What is the InChIKey of 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide?

The InChIKey is LTYWLWLFXXGZQU-URLFBVHVSA-N. The full InChI is InChI=1S/C34H56BrFN4O5/c1-21-32(45-20-38-21)19-44-31-14-24-8-10-39(16-27(24)13-30(31)36)18-29(41)15-37-33(42)25-2-3-26-17-40(11-9-23(26)12-25)34(43)22-4-6-28(35)7-5-22/h21-32,38,41H,2-20H2,1H3,(H,37,42)/t21?,22?,23?,24?,25?,26?,27?,28?,29-,30?,31?,32?/m0/s1.

What are the key properties of 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide?

2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide has a molecular weight of 699.75 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 162458277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).