2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)

C78H91BrCl3F3N12O9 — CID 159782632

About 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)

2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile) (PubChem CID 159782632) has the molecular formula C78H91BrCl3F3N12O9 and a molecular weight of 1583.92 g/mol. Its IUPAC name is 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile).

Molecular Properties

• Compound Name: 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)
• PubChem CID: 159782632
• Molecular Formula: C78H91BrCl3F3N12O9
• Molecular Weight: 1583.92 g/mol
• Exact Mass: 1580.52
• IUPAC Name: 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)
• SMILES: CN(C)c1cc2c(cc1Cl)N(CCO)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.CN(C)c1cc2c(cc1Cl)N(CCO)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.CN(C)c1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.OCCBr
• InChI: InChI=1S/2C26H30ClFN4O3.C24H26ClFN4O2.C2H5BrO/c2*1-30(2)21-14-23-22(13-20(21)27)32(11-12-33)16-24(35-23)25(34)31-9-7-26(17-29,8-10-31)15-18-3-5-19(28)6-4-18;1-29(2)20-12-21-19(11-18(20)25)28-14-22(32-21)23(31)30-9-7-24(15-27,8-10-30)13-16-3-5-17(26)6-4-16;3-1-2-4/h2*3-6,13-14,24,33H,7-12,15-16H2,1-2H3;3-6,11-12,22,28H,7-10,13-14H2,1-2H3;4H,1-2H2
• InChIKey: NHNXLFZEEDLHTE-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 248.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.92
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)?

The IUPAC name of 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile) (CID 159782632) is 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile).

What is the SMILES notation for 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)?

The canonical SMILES for 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile) is CN(C)c1cc2c(cc1Cl)N(CCO)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.CN(C)c1cc2c(cc1Cl)N(CCO)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.CN(C)c1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.OCCBr.

What is the InChIKey of 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)?

The InChIKey is NHNXLFZEEDLHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30ClFN4O3.C24H26ClFN4O2.C2H5BrO/c2*1-30(2)21-14-23-22(13-20(21)27)32(11-12-33)16-24(35-23)25(34)31-9-7-26(17-29,8-10-31)15-18-3-5-19(28)6-4-18;1-29(2)20-12-21-19(11-18(20)25)28-14-22(32-21)23(31)30-9-7-24(15-27,8-10-30)13-16-3-5-17(26)6-4-16;3-1-2-4/h2*3-6,13-14,24,33H,7-12,15-16H2,1-2H3;3-6,11-12,22,28H,7-10,13-14H2,1-2H3;4H,1-2H2.

What are the key properties of 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)?

2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile) has a molecular weight of 1583.92 g/mol, XLogP of 11.43, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile) is sourced from PubChem (CID 159782632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).