1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

C27H30ClFN4O4 — CID 46244198

About 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 46244198) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
• PubChem CID: 46244198
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
• SMILES: COc1cc2c(cc1Cl)N(C(=O)CN(C)C)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
• InChI: InChI=1S/C27H30ClFN4O4/c1-31(2)16-25(34)33-15-24(37-23-13-22(36-3)20(28)12-21(23)33)26(35)32-10-8-27(17-30,9-11-32)14-18-4-6-19(29)7-5-18/h4-7,12-13,24H,8-11,14-16H2,1-3H3
• InChIKey: YHHQBXCCIOHHTD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 86.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 46244198) is 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

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

The canonical SMILES for 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is COc1cc2c(cc1Cl)N(C(=O)CN(C)C)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.

What is the InChIKey of 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?

The InChIKey is YHHQBXCCIOHHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-31(2)16-25(34)33-15-24(37-23-13-22(36-3)20(28)12-21(23)33)26(35)32-10-8-27(17-30,9-11-32)14-18-4-6-19(29)7-5-18/h4-7,12-13,24H,8-11,14-16H2,1-3H3.

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

1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 529.01 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 46244198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).