tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate

C22H21ClF2N4O2 — CID 21441628

IUPACtert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
SMILESC/C(=N/NC1=Nc2c(Cl)cccc2C(c2c(F)cccc2F)=NC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H21ClF2N4O2/c1-12(21(30)31-22(2,3)4)28-29-17-11-26-20(18-15(24)9-6-10-16(18)25)13-7-5-8-14(23)19(13)27-17/h5-10H,11H2,1-4H3,(H,27,29)/b28-12-
InChIKeyFBKXZKYOXOXAOV-NVJOKUIPSA-N
MW446.89 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate

tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate (PubChem CID 21441628) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
PubChem CID21441628
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Nametert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
SMILESC/C(=N/NC1=Nc2c(Cl)cccc2C(c2c(F)cccc2F)=NC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H21ClF2N4O2/c1-12(21(30)31-22(2,3)4)28-29-17-11-26-20(18-15(24)9-6-10-16(18)25)13-7-5-8-14(23)19(13)27-17/h5-10H,11H2,1-4H3,(H,27,29)/b28-12-
InChIKeyFBKXZKYOXOXAOV-NVJOKUIPSA-N
XLogP4.81
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
CID 108896714
5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
CID 21431454
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
tert-butyl N-[1-[[(2-chloro-6-fluorophenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243208
[6-chloro-5-(2,6-difluorophenyl)-7-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162346287
tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate
CID 104856603
tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate
CID 146308139
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
CID 91538900
tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
CID 113059766
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
ethyl (2Z)-2-[(2-bromo-3,4-difluorophenyl)hydrazinylidene]propanoate
CID 140687018

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
The IUPAC name of tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate (CID 21441628) is tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate.
What is the SMILES notation for tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
The canonical SMILES for tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate is C/C(=N/NC1=Nc2c(Cl)cccc2C(c2c(F)cccc2F)=NC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
The InChIKey is FBKXZKYOXOXAOV-NVJOKUIPSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c1-12(21(30)31-22(2,3)4)28-29-17-11-26-20(18-15(24)9-6-10-16(18)25)13-7-5-8-14(23)19(13)27-17/h5-10H,11H2,1-4H3,(H,27,29)/b28-12-.
What are the key properties of tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate has a molecular weight of 446.89 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate is sourced from PubChem (CID 21441628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).