(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

C24H20ClF2N5O3 — CID 160999510

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 160999510) has the molecular formula C24H20ClF2N5O3 and a molecular weight of 499.91 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
• PubChem CID: 160999510
• Molecular Formula: C24H20ClF2N5O3
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.12
• IUPAC Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
• SMILES: CC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n21
• InChI: InChI=1S/C24H20ClF2N5O3/c1-2-17-11-34-12-21-31-20-8-14(7-19(22(20)32(17)21)15-9-28-13-29-10-15)23(33)30-16-3-5-18(6-4-16)35-24(25,26)27/h3-10,13,17H,2,11-12H2,1H3,(H,30,33)/t17-/m1/s1
• InChIKey: GYAPBJHCHNAPKD-QGZVFWFLSA-N
• XLogP: 5.39
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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 (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 160999510) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

What is the SMILES notation for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is CC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n21.

What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The InChIKey is GYAPBJHCHNAPKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H20ClF2N5O3/c1-2-17-11-34-12-21-31-20-8-14(7-19(22(20)32(17)21)15-9-28-13-29-10-15)23(33)30-16-3-5-18(6-4-16)35-24(25,26)27/h3-10,13,17H,2,11-12H2,1H3,(H,30,33)/t17-/m1/s1.

What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 499.91 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 160999510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).