(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide

C24H26ClN3O3 — CID 46296761

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)N1CCCC1
InChIInChI=1S/C24H26ClN3O3/c1-16(28-12-4-5-13-28)10-11-26-23(29)18-8-9-21-20(14-18)27-24(30)22(31-21)15-17-6-2-3-7-19(17)25/h2-3,6-9,14-16H,4-5,10-13H2,1H3,(H,26,29)(H,27,30)/b22-15-
InChIKeyCORMPRMNKLWBSE-JCMHNJIXSA-N
MW439.94 g/mol
LogP4.32
Rot. Bonds6

About (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide

(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296761) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296761
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)N1CCCC1
InChIInChI=1S/C24H26ClN3O3/c1-16(28-12-4-5-13-28)10-11-26-23(29)18-8-9-21-20(14-18)27-24(30)22(31-21)15-17-6-2-3-7-19(17)25/h2-3,6-9,14-16H,4-5,10-13H2,1H3,(H,26,29)(H,27,30)/b22-15-
InChIKeyCORMPRMNKLWBSE-JCMHNJIXSA-N
XLogP4.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(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
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296698
(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296654
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296693
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867443
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(2,4-dimethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296751
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296703
(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]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296744
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296691

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide (CID 46296761) is (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide is CC(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)N1CCCC1.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is CORMPRMNKLWBSE-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-16(28-12-4-5-13-28)10-11-26-23(29)18-8-9-21-20(14-18)27-24(30)22(31-21)15-17-6-2-3-7-19(17)25/h2-3,6-9,14-16H,4-5,10-13H2,1H3,(H,26,29)(H,27,30)/b22-15-.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide?
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 439.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).