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

C23H18ClF2N5O4 — CID 146458651

IUPAC(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1
InChIInChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22/h1-6,8,10-11,15,32H,7,9,12H2,(H,28,33)/t15-/m0/s1
InChIKeyGMGHMURUPSKSAC-HNNXBMFYSA-N
MW501.88 g/mol
LogP4.23
Rot. Bonds6

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

(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (PubChem CID 146458651) has the molecular formula C23H18ClF2N5O4 and a molecular weight of 501.88 g/mol. Its IUPAC name is (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
PubChem CID146458651
Molecular FormulaC23H18ClF2N5O4
Molecular Weight501.88 g/mol
Exact Mass501.10
IUPAC Name(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1
InChIInChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22/h1-6,8,10-11,15,32H,7,9,12H2,(H,28,33)/t15-/m0/s1
InChIKeyGMGHMURUPSKSAC-HNNXBMFYSA-N
XLogP4.23
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.88
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The IUPAC name of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (CID 146458651) is (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1.
What is the InChIKey of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The InChIKey is GMGHMURUPSKSAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22/h1-6,8,10-11,15,32H,7,9,12H2,(H,28,33)/t15-/m0/s1.
What are the key properties of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide has a molecular weight of 501.88 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146458651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).