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

C25H25FN4O3 — CID 58600935

IUPACN-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2CCOc3c(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)cccc32)nc1
InChIInChI=1S/C25H25FN4O3/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/h2-8,15-16H,9-14H2,1H3,(H,28,31)
InChIKeyWKAGQSHLIMGTKW-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.15
Rot. Bonds4

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

N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600935) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 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.

Molecular Properties

Compound NameN-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600935
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC NameN-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2CCOc3c(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)cccc32)nc1
InChIInChI=1S/C25H25FN4O3/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/h2-8,15-16H,9-14H2,1H3,(H,28,31)
InChIKeyWKAGQSHLIMGTKW-UHFFFAOYSA-N
XLogP4.15
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol
CID 143166416
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?
The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600935) is N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
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?
The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is 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?
The InChIKey is WKAGQSHLIMGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/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/h2-8,15-16H,9-14H2,1H3,(H,28,31).
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?
N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58600935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).