(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C21H18F2N2 — CID 102430675

IUPAC(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESFc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)Nc3ccccc3N2)cc1
InChIInChI=1S/C21H18F2N2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)24-20/h1-12,20-21,24-25H,13H2/t20-,21-/m0/s1
InChIKeyHLCBWIXRQGEVQX-SFTDATJTSA-N
MW336.39 g/mol
LogP5.67
Rot. Bonds2

About (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 102430675) has the molecular formula C21H18F2N2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID102430675
Molecular FormulaC21H18F2N2
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESFc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)Nc3ccccc3N2)cc1
InChIInChI=1S/C21H18F2N2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)24-20/h1-12,20-21,24-25H,13H2/t20-,21-/m0/s1
InChIKeyHLCBWIXRQGEVQX-SFTDATJTSA-N
XLogP5.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 171063111
2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 73424977
(2R,4R)-2-(4-fluorophenyl)-4-methoxy-1,2,3,4-tetrahydroquinoline
CID 124562870
(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86326370
4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 577333
ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate
CID 73057868
6-(4-fluorophenyl)-4-phenyl-1,4,5,6-tetrahydropyrimidin-2-amine
CID 178202152
2-(4-fluorophenyl)azetidine;hydrochloride
CID 155891542
2-phenyl-1,2,3,4-tetrahydroquinolin-4-amine
CID 73425029
4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 2771647
4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 16740807
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 102430675) is (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is Fc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)Nc3ccccc3N2)cc1.
What is the InChIKey of (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is HLCBWIXRQGEVQX-SFTDATJTSA-N. The full InChI is InChI=1S/C21H18F2N2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)24-20/h1-12,20-21,24-25H,13H2/t20-,21-/m0/s1.
What are the key properties of (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 336.39 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 102430675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).