(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C25H29N3O4 — CID 46296654

IUPAC(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1/C=C1/Oc2ccc(C(=O)NCCN3CCCCCC3)cc2NC1=O
InChIInChI=1S/C25H29N3O4/c1-31-21-9-5-4-8-18(21)17-23-25(30)27-20-16-19(10-11-22(20)32-23)24(29)26-12-15-28-13-6-2-3-7-14-28/h4-5,8-11,16-17H,2-3,6-7,12-15H2,1H3,(H,26,29)(H,27,30)/b23-17+
InChIKeyWFPITUUZEQPOET-HAVVHWLPSA-N
MW435.52 g/mol
LogP3.67
Rot. Bonds6

About (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296654) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296654
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1/C=C1/Oc2ccc(C(=O)NCCN3CCCCCC3)cc2NC1=O
InChIInChI=1S/C25H29N3O4/c1-31-21-9-5-4-8-18(21)17-23-25(30)27-20-16-19(10-11-22(20)32-23)24(29)26-12-15-28-13-6-2-3-7-14-28/h4-5,8-11,16-17H,2-3,6-7,12-15H2,1H3,(H,26,29)(H,27,30)/b23-17+
InChIKeyWFPITUUZEQPOET-HAVVHWLPSA-N
XLogP3.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296737
(2Z)-N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296631
(2Z)-N-cyclopropyl-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296623
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296576
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296761
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296698
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(2,4-dimethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296751
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296744
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867447
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296715

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296654) is (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is COc1ccccc1/C=C1/Oc2ccc(C(=O)NCCN3CCCCCC3)cc2NC1=O.
What is the InChIKey of (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is WFPITUUZEQPOET-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-21-9-5-4-8-18(21)17-23-25(30)27-20-16-19(10-11-22(20)32-23)24(29)26-12-15-28-13-6-2-3-7-14-28/h4-5,8-11,16-17H,2-3,6-7,12-15H2,1H3,(H,26,29)(H,27,30)/b23-17+.
What are the key properties of (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).