(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride

C23H24ClF3N4O2 — CID 6603135

IUPAC(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride
SMILESCl.O.O=c1c2ccccc2nc2n1CC/C2=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O.ClH.H2O/c24-23(25,26)17-4-3-5-18(14-17)29-12-10-28(11-13-29)15-16-8-9-30-21(16)27-20-7-2-1-6-19(20)22(30)31;;/h1-7,14-15H,8-13H2;1H;1H2/b16-15-;;
InChIKeyVAZCMQCDQRBKEW-NDXGFPCWSA-N
MW480.92 g/mol
LogP3.58
Rot. Bonds2

About (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride

(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride (PubChem CID 6603135) has the molecular formula C23H24ClF3N4O2 and a molecular weight of 480.92 g/mol. Its IUPAC name is (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride
PubChem CID6603135
Molecular FormulaC23H24ClF3N4O2
Molecular Weight480.92 g/mol
Exact Mass480.15
IUPAC Name(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride
SMILESCl.O.O=c1c2ccccc2nc2n1CC/C2=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O.ClH.H2O/c24-23(25,26)17-4-3-5-18(14-17)29-12-10-28(11-13-29)15-16-8-9-30-21(16)27-20-7-2-1-6-19(20)22(30)31;;/h1-7,14-15H,8-13H2;1H;1H2/b16-15-;;
InChIKeyVAZCMQCDQRBKEW-NDXGFPCWSA-N
XLogP3.58
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 1403548
(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51561265
(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813421
(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813767
(3Z)-7-nitro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8814443
3-(hydroxymethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 604015
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51109670
(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945510
2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile
CID 56521191
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 5083148
(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 (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride?
The IUPAC name of (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride (CID 6603135) is (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride.
What is the SMILES notation for (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride?
The canonical SMILES for (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride is Cl.O.O=c1c2ccccc2nc2n1CC/C2=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride?
The InChIKey is VAZCMQCDQRBKEW-NDXGFPCWSA-N. The full InChI is InChI=1S/C23H21F3N4O.ClH.H2O/c24-23(25,26)17-4-3-5-18(14-17)29-12-10-28(11-13-29)15-16-8-9-30-21(16)27-20-7-2-1-6-19(20)22(30)31;;/h1-7,14-15H,8-13H2;1H;1H2/b16-15-;;.
What are the key properties of (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride?
(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride has a molecular weight of 480.92 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride is sourced from PubChem (CID 6603135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).