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

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 153465047) has the molecular formula C23H17ClF2N6O3 and a molecular weight of 498.88 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name	(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID	153465047
Molecular Formula	C23H17ClF2N6O3
Molecular Weight	498.88 g/mol
Exact Mass	498.10
IUPAC Name	(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILES	[C-]#[N+]c1cn[nH]c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3
InChI	InChI=1S/C23H17ClF2N6O3/c1-12-10-34-11-19-30-17-8-13(7-16(21(17)32(12)19)20-18(27-2)9-28-31-20)22(33)29-14-3-5-15(6-4-14)35-23(24,25)26/h3-9,12H,10-11H2,1H3,(H,28,31)(H,29,33)/t12-/m1/s1
InChIKey	LATCMUWKTIBVOH-GFCCVEGCSA-N
XLogP	5.49
TPSA	98.42 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 153465047) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-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]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is [C-]#[N+]c1cn[nH]c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3.

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

The InChIKey is LATCMUWKTIBVOH-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H17ClF2N6O3/c1-12-10-34-11-19-30-17-8-13(7-16(21(17)32(12)19)20-18(27-2)9-28-31-20)22(33)29-14-3-5-15(6-4-14)35-23(24,25)26/h3-9,12H,10-11H2,1H3,(H,28,31)(H,29,33)/t12-/m1/s1.

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 498.88 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 153465047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).