N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol

C26H29FN4O4 — CID 143166416

IUPACN-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol
SMILESCO.Cc1ccc(N2CCOc3c(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)cccc32)nc1
InChIInChI=1S/C25H25FN4O3.CH4O/c1-17-5-8-23(27-16-17)30-11-14-33-24-19(3-2-4-22(24)30)25(31)28-18-6-7-21(20(26)15-18)29-9-12-32-13-10-29;1-2/h2-8,15-16H,9-14H2,1H3,(H,28,31);2H,1H3
InChIKeyHWRSXIIZSLAPBP-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.76
Rot. Bonds4

About N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol

N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol (PubChem CID 143166416) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol.

Molecular Properties

Compound NameN-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol
PubChem CID143166416
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC NameN-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol
SMILESCO.Cc1ccc(N2CCOc3c(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)cccc32)nc1
InChIInChI=1S/C25H25FN4O3.CH4O/c1-17-5-8-23(27-16-17)30-11-14-33-24-19(3-2-4-22(24)30)25(31)28-18-6-7-21(20(26)15-18)29-9-12-32-13-10-29;1-2/h2-8,15-16H,9-14H2,1H3,(H,28,31);2H,1H3
InChIKeyHWRSXIIZSLAPBP-UHFFFAOYSA-N
XLogP3.76
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600935
N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600772
N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11627056
N-(4-ethoxy-3-fluorophenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11567678
N-(3-ethoxy-4-methylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11625568
4-(5-methyl-2-pyridinyl)-N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11596544
4-(5-methyl-2-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600855
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58601001
N-(4-tert-butylpiperidin-1-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600983
N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70662636
N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600859

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol?
The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol (CID 143166416) is N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol.
What is the SMILES notation for N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol?
The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol is CO.Cc1ccc(N2CCOc3c(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)cccc32)nc1.
What is the InChIKey of N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol?
The InChIKey is HWRSXIIZSLAPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3.CH4O/c1-17-5-8-23(27-16-17)30-11-14-33-24-19(3-2-4-22(24)30)25(31)28-18-6-7-21(20(26)15-18)29-9-12-32-13-10-29;1-2/h2-8,15-16H,9-14H2,1H3,(H,28,31);2H,1H3.
What are the key properties of N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol?
N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol has a molecular weight of 480.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol is sourced from PubChem (CID 143166416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).