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

C23H18ClF2N5O3 — CID 146507913

IUPAC(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1Cn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)CO1
InChIInChI=1S/C23H18ClF2N5O3/c1-13-10-31-20(11-33-13)30-19-7-14(6-18(21(19)31)15-8-27-12-28-9-15)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyHKAMGRFXSYYUMP-CYBMUJFWSA-N
MW485.88 g/mol
LogP4.83
Rot. Bonds5

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

(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507913) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507913
Molecular FormulaC23H18ClF2N5O3
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC Name(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1Cn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)CO1
InChIInChI=1S/C23H18ClF2N5O3/c1-13-10-31-20(11-33-13)30-19-7-14(6-18(21(19)31)15-8-27-12-28-9-15)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyHKAMGRFXSYYUMP-CYBMUJFWSA-N
XLogP4.83
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507913) is (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.
What is the SMILES notation for (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is C[C@@H]1Cn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)CO1.
What is the InChIKey of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is HKAMGRFXSYYUMP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c1-13-10-31-20(11-33-13)30-19-7-14(6-18(21(19)31)15-8-27-12-28-9-15)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,29,32)/t13-/m1/s1.
What are the key properties of (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).