tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate

C23H26ClN3O3 — CID 126564791

IUPACtert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate
SMILESC/C(N)=C1/NC(CC(=O)OC(C)(C)C)C(=O)N(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C23H26ClN3O3/c1-14(25)21-17-7-5-6-8-19(17)27(16-11-9-15(24)10-12-16)22(29)18(26-21)13-20(28)30-23(2,3)4/h5-12,18,26H,13,25H2,1-4H3/b21-14-
InChIKeyLIDQNUIRCLOVNU-STZFKDTASA-N
MW427.93 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate

tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate (PubChem CID 126564791) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate
PubChem CID126564791
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate
SMILESC/C(N)=C1/NC(CC(=O)OC(C)(C)C)C(=O)N(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C23H26ClN3O3/c1-14(25)21-17-7-5-6-8-19(17)27(16-11-9-15(24)10-12-16)22(29)18(26-21)13-20(28)30-23(2,3)4/h5-12,18,26H,13,25H2,1-4H3/b21-14-
InChIKeyLIDQNUIRCLOVNU-STZFKDTASA-N
XLogP4.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate (CID 126564791) is tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate is C/C(N)=C1/NC(CC(=O)OC(C)(C)C)C(=O)N(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate?
The InChIKey is LIDQNUIRCLOVNU-STZFKDTASA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14(25)21-17-7-5-6-8-19(17)27(16-11-9-15(24)10-12-16)22(29)18(26-21)13-20(28)30-23(2,3)4/h5-12,18,26H,13,25H2,1-4H3/b21-14-.
What are the key properties of tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate?
tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate has a molecular weight of 427.93 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate is sourced from PubChem (CID 126564791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).