5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine

C18H14Cl3FN4 — CID 21431454

IUPAC5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
SMILESFc1ccc2c(c1)N=C(NN=C(CCl)CCl)CN=C2c1ccccc1Cl
InChIInChI=1S/C18H14Cl3FN4/c19-8-12(9-20)25-26-17-10-23-18(13-3-1-2-4-15(13)21)14-6-5-11(22)7-16(14)24-17/h1-7H,8-10H2,(H,24,26)
InChIKeyOOQZRXOBYMXNHP-UHFFFAOYSA-N
MW411.70 g/mol
LogP4.78
Rot. Bonds4

About 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine

5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine (PubChem CID 21431454) has the molecular formula C18H14Cl3FN4 and a molecular weight of 411.70 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
PubChem CID21431454
Molecular FormulaC18H14Cl3FN4
Molecular Weight411.70 g/mol
Exact Mass410.03
IUPAC Name5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
SMILESFc1ccc2c(c1)N=C(NN=C(CCl)CCl)CN=C2c1ccccc1Cl
InChIInChI=1S/C18H14Cl3FN4/c19-8-12(9-20)25-26-17-10-23-18(13-3-1-2-4-15(13)21)14-6-5-11(22)7-16(14)24-17/h1-7H,8-10H2,(H,24,26)
InChIKeyOOQZRXOBYMXNHP-UHFFFAOYSA-N
XLogP4.78
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine
CID 54486573
(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049
methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
CID 54198908
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
6-(2-chlorophenyl)-8-fluoro-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487182
(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
CID 135813221
5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135783985
methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate
CID 135713198
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide
CID 31013739
N'-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxypropanehydrazide
CID 21317709
tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
CID 21441628

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine (CID 21431454) is 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine is Fc1ccc2c(c1)N=C(NN=C(CCl)CCl)CN=C2c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine?
The InChIKey is OOQZRXOBYMXNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3FN4/c19-8-12(9-20)25-26-17-10-23-18(13-3-1-2-4-15(13)21)14-6-5-11(22)7-16(14)24-17/h1-7H,8-10H2,(H,24,26).
What are the key properties of 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine?
5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine has a molecular weight of 411.70 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 21431454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).