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

C22H22ClN3O3 — CID 46296576

IUPAC(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2O/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c23-17-6-3-15(4-7-17)13-20-22(28)25-18-14-16(5-8-19(18)29-20)21(27)24-9-12-26-10-1-2-11-26/h3-8,13-14H,1-2,9-12H2,(H,24,27)(H,25,28)/b20-13-
InChIKeyRJQSMSBKGHYSQX-MOSHPQCFSA-N
MW411.89 g/mol
LogP3.54
Rot. Bonds5

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

(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296576) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296576
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2O/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c23-17-6-3-15(4-7-17)13-20-22(28)25-18-14-16(5-8-19(18)29-20)21(27)24-9-12-26-10-1-2-11-26/h3-8,13-14H,1-2,9-12H2,(H,24,27)(H,25,28)/b20-13-
InChIKeyRJQSMSBKGHYSQX-MOSHPQCFSA-N
XLogP3.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.54
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

(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide
CID 46296534
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296737
(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296654
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296698
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296552
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296847
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296761
(2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296563
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414
(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 46296790
(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296832

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide (CID 46296576) is (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2O/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is RJQSMSBKGHYSQX-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-17-6-3-15(4-7-17)13-20-22(28)25-18-14-16(5-8-19(18)29-20)21(27)24-9-12-26-10-1-2-11-26/h3-8,13-14H,1-2,9-12H2,(H,24,27)(H,25,28)/b20-13-.
What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide?
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).