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

C22H18ClF2N5O3 — CID 146507917

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C22H18ClF2N5O3/c1-12-10-32-11-19-28-18-9-13(8-16(20(18)30(12)19)17-6-7-26-29-17)21(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1
InChIKeyHWFMQRFURPEXJJ-GFCCVEGCSA-N
MW473.87 g/mol
LogP4.94
Rot. Bonds5

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507917) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-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-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507917
Molecular FormulaC22H18ClF2N5O3
Molecular Weight473.87 g/mol
Exact Mass473.11
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C22H18ClF2N5O3/c1-12-10-32-11-19-28-18-9-13(8-16(20(18)30(12)19)17-6-7-26-29-17)21(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1
InChIKeyHWFMQRFURPEXJJ-GFCCVEGCSA-N
XLogP4.94
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-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-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507917) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-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-methyl-6-(1H-pyrazol-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-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is HWFMQRFURPEXJJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c1-12-10-32-11-19-28-18-9-13(8-16(20(18)30(12)19)17-6-7-26-29-17)21(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 473.87 g/mol, XLogP of 4.94, 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]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).