(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide

C21H16ClF2N5O4 — CID 146458673

IUPAC(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CO1
InChIInChI=1S/C21H16ClF2N5O4/c22-21(23,24)33-14-3-1-12(2-4-14)26-19(31)11-7-15(16-5-6-25-28-16)18-17(8-11)27-20-29(18)9-13(30)10-32-20/h1-8,13,30H,9-10H2,(H,25,28)(H,26,31)/t13-/m0/s1
InChIKeyJINCZJLUPRREFO-ZDUSSCGKSA-N
MW475.84 g/mol
LogP3.60
Rot. Bonds5

About (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide

(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (PubChem CID 146458673) has the molecular formula C21H16ClF2N5O4 and a molecular weight of 475.84 g/mol. Its IUPAC name is (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
PubChem CID146458673
Molecular FormulaC21H16ClF2N5O4
Molecular Weight475.84 g/mol
Exact Mass475.09
IUPAC Name(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CO1
InChIInChI=1S/C21H16ClF2N5O4/c22-21(23,24)33-14-3-1-12(2-4-14)26-19(31)11-7-15(16-5-6-25-28-16)18-17(8-11)27-20-29(18)9-13(30)10-32-20/h1-8,13,30H,9-10H2,(H,25,28)(H,26,31)/t13-/m0/s1
InChIKeyJINCZJLUPRREFO-ZDUSSCGKSA-N
XLogP3.60
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.84
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide with MolForge

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Related Compounds

Embibatinib
CID 146458745
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 28
CID 146458682
US10889571, Example 4
CID 146458694

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The IUPAC name of (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (CID 146458673) is (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CO1.
What is the InChIKey of (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The InChIKey is JINCZJLUPRREFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16ClF2N5O4/c22-21(23,24)33-14-3-1-12(2-4-14)26-19(31)11-7-15(16-5-6-25-28-16)18-17(8-11)27-20-29(18)9-13(30)10-32-20/h1-8,13,30H,9-10H2,(H,25,28)(H,26,31)/t13-/m0/s1.
What are the key properties of (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide has a molecular weight of 475.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146458673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).