(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline

C21H17F2N5 — CID 135726710

IUPAC(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
SMILESFc1ccc(/C=C2\CCCC3=C2Nc2nnnn2[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17F2N5/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)24-21-25-26-27-28(21)20(18)14-6-10-17(23)11-7-14/h4-12,20H,1-3H2,(H,24,25,27)/b15-12+/t20-/m1/s1
InChIKeyNUQYSDFJBOPEQT-IZLCOFNUSA-N
MW377.40 g/mol
LogP4.49
Rot. Bonds2

About (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline

(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline (PubChem CID 135726710) has the molecular formula C21H17F2N5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
PubChem CID135726710
Molecular FormulaC21H17F2N5
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
SMILESFc1ccc(/C=C2\CCCC3=C2Nc2nnnn2[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17F2N5/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)24-21-25-26-27-28(21)20(18)14-6-10-17(23)11-7-14/h4-12,20H,1-3H2,(H,24,25,27)/b15-12+/t20-/m1/s1
InChIKeyNUQYSDFJBOPEQT-IZLCOFNUSA-N
XLogP4.49
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 135700014
(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 2257302
(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 135726778
(3R,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-1,2,3,4,5,6-hexahydroindazole
CID 1274241
diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 5091273
[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 2327718
[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
CID 7040673
(9S)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913211
N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide
CID 2373810
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide
CID 2303457
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455

Frequently Asked Questions

What is the IUPAC name of (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The IUPAC name of (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline (CID 135726710) is (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline.
What is the SMILES notation for (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The canonical SMILES for (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline is Fc1ccc(/C=C2\CCCC3=C2Nc2nnnn2[C@@H]3c2ccc(F)cc2)cc1.
What is the InChIKey of (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The InChIKey is NUQYSDFJBOPEQT-IZLCOFNUSA-N. The full InChI is InChI=1S/C21H17F2N5/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)24-21-25-26-27-28(21)20(18)14-6-10-17(23)11-7-14/h4-12,20H,1-3H2,(H,24,25,27)/b15-12+/t20-/m1/s1.
What are the key properties of (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline has a molecular weight of 377.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline is sourced from PubChem (CID 135726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).