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

C22H18ClF2N5O4 — CID 155761932

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-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)nc1n2C(CO)COC1
InChIInChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-3-1-13(2-4-15)27-21(32)12-7-16(17-5-6-26-29-17)20-18(8-12)28-19-11-33-10-14(9-31)30(19)20/h1-8,14,31H,9-11H2,(H,26,29)(H,27,32)
InChIKeyGQDODWWKUPWRFW-UHFFFAOYSA-N
MW489.87 g/mol
LogP3.91
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 155761932) has the molecular formula C22H18ClF2N5O4 and a molecular weight of 489.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-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]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID155761932
Molecular FormulaC22H18ClF2N5O4
Molecular Weight489.87 g/mol
Exact Mass489.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-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)nc1n2C(CO)COC1
InChIInChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-3-1-13(2-4-15)27-21(32)12-7-16(17-5-6-26-29-17)20-18(8-12)28-19-11-33-10-14(9-31)30(19)20/h1-8,14,31H,9-11H2,(H,26,29)(H,27,32)
InChIKeyGQDODWWKUPWRFW-UHFFFAOYSA-N
XLogP3.91
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.87
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Embibatinib
CID 146458745
IRAK inhibitor 4
CID 24797387
N-[4-(difluoromethoxy)phenyl]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1H-indazole-3-carboxamide
CID 139431508
US10889571, Example 40
CID 146458583
US10889571, Example 33
CID 146458585
US10889571, Example 2
CID 146458588
US10889571, Example 30
CID 146458612
US10889571, Example 18
CID 146458624
US10889571, Example 7
CID 146458647
US10889571, Example 45
CID 146458651
US10889571, Example 38
CID 146458661
US10889571, Example 44
CID 146458673

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-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]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 155761932) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-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]-4-(hydroxymethyl)-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]-4-(hydroxymethyl)-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)nc1n2C(CO)COC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is GQDODWWKUPWRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-3-1-13(2-4-15)27-21(32)12-7-16(17-5-6-26-29-17)20-18(8-12)28-19-11-33-10-14(9-31)30(19)20/h1-8,14,31H,9-11H2,(H,26,29)(H,27,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 489.87 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 155761932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).