(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline

C21H17F2N5 — CID 2257302

IUPAC(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
SMILESFc1ccccc1/C=C1\CCCC2=C1Nc1nnnn1[C@@H]2c1ccccc1F
InChIInChI=1S/C21H17F2N5/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(14)24-21-25-26-27-28(21)20(16)15-8-2-4-11-18(15)23/h1-4,6,8,10-12,20H,5,7,9H2,(H,24,25,27)/b14-12+/t20-/m1/s1
InChIKeyIHMFAIONCZKJOR-CMQXMCPJSA-N
MW377.40 g/mol
LogP4.49
Rot. Bonds2

About (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline

(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline (PubChem CID 2257302) has the molecular formula C21H17F2N5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
PubChem CID2257302
Molecular FormulaC21H17F2N5
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
SMILESFc1ccccc1/C=C1\CCCC2=C1Nc1nnnn1[C@@H]2c1ccccc1F
InChIInChI=1S/C21H17F2N5/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(14)24-21-25-26-27-28(21)20(16)15-8-2-4-11-18(15)23/h1-4,6,8,10-12,20H,5,7,9H2,(H,24,25,27)/b14-12+/t20-/m1/s1
InChIKeyIHMFAIONCZKJOR-CMQXMCPJSA-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

(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 135726710
(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 135700014
9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 4652782
(5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 2328834
(7E)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one
CID 11290694
1-[7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2978103
8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
CID 141278457
(7S)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763726
(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 135726778
(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 162652402
(7S)-7-(2-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845439
(7R)-7-(2-fluorophenyl)-5-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135726819

Frequently Asked Questions

What is the IUPAC name of (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The IUPAC name of (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline (CID 2257302) is (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline.
What is the SMILES notation for (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The canonical SMILES for (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline is Fc1ccccc1/C=C1\CCCC2=C1Nc1nnnn1[C@@H]2c1ccccc1F.
What is the InChIKey of (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The InChIKey is IHMFAIONCZKJOR-CMQXMCPJSA-N. The full InChI is InChI=1S/C21H17F2N5/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(14)24-21-25-26-27-28(21)20(16)15-8-2-4-11-18(15)23/h1-4,6,8,10-12,20H,5,7,9H2,(H,24,25,27)/b14-12+/t20-/m1/s1.
What are the key properties of (5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
(5E,9S)-9-(2-fluorophenyl)-5-[(2-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,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline is sourced from PubChem (CID 2257302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).