N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C27H29FN4O3 — CID 11627056

IUPACN-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOC1CCCN(c2ccc(NC(=O)c3cccc4c3OCCN4c3ccc(C)cn3)cc2F)C1
InChIInChI=1S/C27H29FN4O3/c1-18-8-11-25(29-16-18)32-13-14-35-26-21(6-3-7-24(26)32)27(33)30-19-9-10-23(22(28)15-19)31-12-4-5-20(17-31)34-2/h3,6-11,15-16,20H,4-5,12-14,17H2,1-2H3,(H,30,33)
InChIKeyDMCCWAPQKQSCMN-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.93
Rot. Bonds5

About N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11627056) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11627056
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC NameN-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOC1CCCN(c2ccc(NC(=O)c3cccc4c3OCCN4c3ccc(C)cn3)cc2F)C1
InChIInChI=1S/C27H29FN4O3/c1-18-8-11-25(29-16-18)32-13-14-35-26-21(6-3-7-24(26)32)27(33)30-19-9-10-23(22(28)15-19)31-12-4-5-20(17-31)34-2/h3,6-11,15-16,20H,4-5,12-14,17H2,1-2H3,(H,30,33)
InChIKeyDMCCWAPQKQSCMN-UHFFFAOYSA-N
XLogP4.93
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600772
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-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol
CID 143166416
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
N-(4-tert-butylpiperidin-1-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600983
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-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600859
N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58601001
N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70662636

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11627056) is N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COC1CCCN(c2ccc(NC(=O)c3cccc4c3OCCN4c3ccc(C)cn3)cc2F)C1.
What is the InChIKey of N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is DMCCWAPQKQSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-8-11-25(29-16-18)32-13-14-35-26-21(6-3-7-24(26)32)27(33)30-19-9-10-23(22(28)15-19)31-12-4-5-20(17-31)34-2/h3,6-11,15-16,20H,4-5,12-14,17H2,1-2H3,(H,30,33).
What are the key properties of N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11627056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).