(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

C23H19ClF2N4O3S — CID 146507923

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCc1nc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3nc4n(c23)[C@H](C)COC4)cs1
InChIInChI=1S/C23H19ClF2N4O3S/c1-12-9-32-10-20-29-18-8-14(7-17(21(18)30(12)20)19-11-34-13(2)27-19)22(31)28-15-3-5-16(6-4-15)33-23(24,25)26/h3-8,11-12H,9-10H2,1-2H3,(H,28,31)/t12-/m1/s1
InChIKeyLDLCFIHKUUOCHY-GFCCVEGCSA-N
MW504.95 g/mol
LogP5.98
Rot. Bonds5

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507923) has the molecular formula C23H19ClF2N4O3S and a molecular weight of 504.95 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507923
Molecular FormulaC23H19ClF2N4O3S
Molecular Weight504.95 g/mol
Exact Mass504.08
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCc1nc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3nc4n(c23)[C@H](C)COC4)cs1
InChIInChI=1S/C23H19ClF2N4O3S/c1-12-9-32-10-20-29-18-8-14(7-17(21(18)30(12)20)19-11-34-13(2)27-19)22(31)28-15-3-5-16(6-4-15)33-23(24,25)26/h3-8,11-12H,9-10H2,1-2H3,(H,28,31)/t12-/m1/s1
InChIKeyLDLCFIHKUUOCHY-GFCCVEGCSA-N
XLogP5.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507923) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is Cc1nc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3nc4n(c23)[C@H](C)COC4)cs1.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is LDLCFIHKUUOCHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3S/c1-12-9-32-10-20-29-18-8-14(7-17(21(18)30(12)20)19-11-34-13(2)27-19)22(31)28-15-3-5-16(6-4-15)33-23(24,25)26/h3-8,11-12H,9-10H2,1-2H3,(H,28,31)/t12-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 504.95 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).