(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C20H17ClN2O3 — CID 46296693

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCCC3)ccc2O/C1=C\c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O3/c21-15-6-2-1-5-13(15)12-18-19(24)22-16-11-14(7-8-17(16)26-18)20(25)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,24)/b18-12-
InChIKeyDLHVIYFGAWKNQE-PDGQHHTCSA-N
MW368.82 g/mol
LogP3.95
Rot. Bonds2

About (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 46296693) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID46296693
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCCC3)ccc2O/C1=C\c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O3/c21-15-6-2-1-5-13(15)12-18-19(24)22-16-11-14(7-8-17(16)26-18)20(25)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,24)/b18-12-
InChIKeyDLHVIYFGAWKNQE-PDGQHHTCSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2-chlorophenyl)methylidene]-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296703
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296691
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296737
(2Z)-2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296884
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296761
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867443
1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide
CID 46296778
(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46296611
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296715
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296744
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 46296693) is (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(C(=O)N3CCCC3)ccc2O/C1=C\c1ccccc1Cl.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is DLHVIYFGAWKNQE-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-15-6-2-1-5-13(15)12-18-19(24)22-16-11-14(7-8-17(16)26-18)20(25)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,24)/b18-12-.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 368.82 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46296693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).