(3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C22H21ClN4O — CID 1403548

IUPAC(3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CC/C2=C\N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O/c23-17-5-7-18(8-6-17)26-13-11-25(12-14-26)15-16-9-10-27-21(16)24-20-4-2-1-3-19(20)22(27)28/h1-8,15H,9-14H2/b16-15+
InChIKeyCLFITBXBUPKIOC-FOCLMDBBSA-N
MW392.89 g/mol
LogP3.62
Rot. Bonds2

About (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 1403548) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID1403548
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name(3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CC/C2=C\N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O/c23-17-5-7-18(8-6-17)26-13-11-25(12-14-26)15-16-9-10-27-21(16)24-20-4-2-1-3-19(20)22(27)28/h1-8,15H,9-14H2/b16-15+
InChIKeyCLFITBXBUPKIOC-FOCLMDBBSA-N
XLogP3.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride
CID 6603135
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
3-(hydroxymethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 604015
(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 18077590
(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 86775952
2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
CID 13282330
6-chloro-3-[(3-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4816730
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
6-chloro-3-[(2,3-difluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 72688925
7-chloro-3-[(2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54210302
(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813421
(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6139214

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 1403548) is (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccccc2nc2n1CC/C2=C\N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is CLFITBXBUPKIOC-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-17-5-7-18(8-6-17)26-13-11-25(12-14-26)15-16-9-10-27-21(16)24-20-4-2-1-3-19(20)22(27)28/h1-8,15H,9-14H2/b16-15+.
What are the key properties of (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 392.89 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 1403548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).