(NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide

C21H20ClFN4O2S — CID 178071796

IUPAC(NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n3c(nc12)-c1ccc(Cl)nc1CC3
InChIInChI=1S/C21H20ClFN4O2S/c1-11(26-30(29)21(2,3)4)14-9-12(23)10-15-18(14)25-19-13-5-6-17(22)24-16(13)7-8-27(19)20(15)28/h5-6,9-10H,7-8H2,1-4H3/b26-11+/t30-/m1/s1
InChIKeyLNODDMITACQMLF-UOHZKYHVSA-N
MW446.94 g/mol
LogP4.08
Rot. Bonds2

About (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 178071796) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID178071796
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name(NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n3c(nc12)-c1ccc(Cl)nc1CC3
InChIInChI=1S/C21H20ClFN4O2S/c1-11(26-30(29)21(2,3)4)14-9-12(23)10-15-18(14)25-19-13-5-6-17(22)24-16(13)7-8-27(19)20(15)28/h5-6,9-10H,7-8H2,1-4H3/b26-11+/t30-/m1/s1
InChIKeyLNODDMITACQMLF-UOHZKYHVSA-N
XLogP4.08
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide (CID 178071796) is (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n3c(nc12)-c1ccc(Cl)nc1CC3.
What is the InChIKey of (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LNODDMITACQMLF-UOHZKYHVSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c1-11(26-30(29)21(2,3)4)14-9-12(23)10-15-18(14)25-19-13-5-6-17(22)24-16(13)7-8-27(19)20(15)28/h5-6,9-10H,7-8H2,1-4H3/b26-11+/t30-/m1/s1.
What are the key properties of (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 446.94 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(3-chloro-10-fluoro-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178071796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).