7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H29N3O4 — CID 58577832

IUPAC7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)nc2)CC1
InChIInChI=1S/C28H29N3O4/c1-19(32)20-7-10-23(11-8-20)35-24-12-13-25(29-18-24)21-9-14-26-27(17-21)34-16-15-31(26)28(33)30-22-5-3-2-4-6-22/h2-6,9,12-14,17-18,20,23H,7-8,10-11,15-16H2,1H3,(H,30,33)
InChIKeyWWNFOVYYNWFLAG-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.71
Rot. Bonds5

About 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577832) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577832
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)nc2)CC1
InChIInChI=1S/C28H29N3O4/c1-19(32)20-7-10-23(11-8-20)35-24-12-13-25(29-18-24)21-9-14-26-27(17-21)34-16-15-31(26)28(33)30-22-5-3-2-4-6-22/h2-6,9,12-14,17-18,20,23H,7-8,10-11,15-16H2,1H3,(H,30,33)
InChIKeyWWNFOVYYNWFLAG-UHFFFAOYSA-N
XLogP5.71
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577832) is 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)nc2)CC1.
What is the InChIKey of 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is WWNFOVYYNWFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19(32)20-7-10-23(11-8-20)35-24-12-13-25(29-18-24)21-9-14-26-27(17-21)34-16-15-31(26)28(33)30-22-5-3-2-4-6-22/h2-6,9,12-14,17-18,20,23H,7-8,10-11,15-16H2,1H3,(H,30,33).
What are the key properties of 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).