(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C55H66ClFN6O8 — CID 157154429

About (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 157154429) has the molecular formula C55H66ClFN6O8 and a molecular weight of 993.62 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• PubChem CID: 157154429
• Molecular Formula: C55H66ClFN6O8
• Molecular Weight: 993.62 g/mol
• Exact Mass: 992.46
• IUPAC Name: (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• SMILES: CC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)O[C@H](C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1.CCCCCCNC(=O)N1CC(CC)Oc2cc(-c3ccc(OCC(C)(C)C(C)=O)nc3)ccc21
• InChI: InChI=1S/C28H39N3O4.C27H27ClFN3O4/c1-6-8-9-10-15-29-27(33)31-18-23(7-2)35-25-16-21(11-13-24(25)31)22-12-14-26(30-17-22)34-19-28(4,5)20(3)32;1-16-14-32(26(34)31-22-8-7-20(28)12-21(22)29)23-9-5-18(11-24(23)36-16)19-6-10-25(30-13-19)35-15-27(3,4)17(2)33/h11-14,16-17,23H,6-10,15,18-19H2,1-5H3,(H,29,33);5-13,16H,14-15H2,1-4H3,(H,31,34)/t;16-/m.1/s1
• InChIKey: ALQJHEGRHAUKRS-QSNIKYNRSA-N
• XLogP: 12.36
• TPSA: 161.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.62
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 157154429) is (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

What is the SMILES notation for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The canonical SMILES for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)O[C@H](C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1.CCCCCCNC(=O)N1CC(CC)Oc2cc(-c3ccc(OCC(C)(C)C(C)=O)nc3)ccc21.

What is the InChIKey of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The InChIKey is ALQJHEGRHAUKRS-QSNIKYNRSA-N. The full InChI is InChI=1S/C28H39N3O4.C27H27ClFN3O4/c1-6-8-9-10-15-29-27(33)31-18-23(7-2)35-25-16-21(11-13-24(25)31)22-12-14-26(30-17-22)34-19-28(4,5)20(3)32;1-16-14-32(26(34)31-22-8-7-20(28)12-21(22)29)23-9-5-18(11-24(23)36-16)19-6-10-25(30-13-19)35-15-27(3,4)17(2)33/h11-14,16-17,23H,6-10,15,18-19H2,1-5H3,(H,29,33);5-13,16H,14-15H2,1-4H3,(H,31,34)/t;16-/m.1/s1.

What are the key properties of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 993.62 g/mol, XLogP of 12.36, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 157154429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).