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

C21H16ClF2N5O3 — CID 146509060

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2CCOC1
InChIInChI=1S/C21H16ClF2N5O3/c22-21(23,24)32-14-3-1-13(2-4-14)26-20(30)12-9-15(16-5-6-25-28-16)19-17(10-12)27-18-11-31-8-7-29(18)19/h1-6,9-10H,7-8,11H2,(H,25,28)(H,26,30)
InChIKeyRMMOCHXQZMOZLE-UHFFFAOYSA-N
MW459.84 g/mol
LogP4.38
Rot. Bonds5

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146509060) has the molecular formula C21H16ClF2N5O3 and a molecular weight of 459.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146509060
Molecular FormulaC21H16ClF2N5O3
Molecular Weight459.84 g/mol
Exact Mass459.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2CCOC1
InChIInChI=1S/C21H16ClF2N5O3/c22-21(23,24)32-14-3-1-13(2-4-14)26-20(30)12-9-15(16-5-6-25-28-16)19-17(10-12)27-18-11-31-8-7-29(18)19/h1-6,9-10H,7-8,11H2,(H,25,28)(H,26,30)
InChIKeyRMMOCHXQZMOZLE-UHFFFAOYSA-N
XLogP4.38
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 54.38
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 N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146509060) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2CCOC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is RMMOCHXQZMOZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3/c22-21(23,24)32-14-3-1-13(2-4-14)26-20(30)12-9-15(16-5-6-25-28-16)19-17(10-12)27-18-11-31-8-7-29(18)19/h1-6,9-10H,7-8,11H2,(H,25,28)(H,26,30).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 459.84 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146509060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).