2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate

C27H24ClN5O5 — CID 69452414

IUPAC2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C(=O)N2c3ccccc3CN(n3nnc4ccccc43)C(=O)C2C)c(Cl)c1
InChIInChI=1S/C27H24ClN5O5/c1-17-26(35)31(33-25-10-6-4-8-23(25)29-30-33)16-19-7-3-5-9-24(19)32(17)27(36)21-12-11-20(15-22(21)28)38-14-13-37-18(2)34/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyWIYCVSDINYNLLA-UHFFFAOYSA-N
MW533.97 g/mol
LogP3.74
Rot. Bonds6

About 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate

2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate (PubChem CID 69452414) has the molecular formula C27H24ClN5O5 and a molecular weight of 533.97 g/mol. Its IUPAC name is 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
PubChem CID69452414
Molecular FormulaC27H24ClN5O5
Molecular Weight533.97 g/mol
Exact Mass533.15
IUPAC Name2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C(=O)N2c3ccccc3CN(n3nnc4ccccc43)C(=O)C2C)c(Cl)c1
InChIInChI=1S/C27H24ClN5O5/c1-17-26(35)31(33-25-10-6-4-8-23(25)29-30-33)16-19-7-3-5-9-24(19)32(17)27(36)21-12-11-20(15-22(21)28)38-14-13-37-18(2)34/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyWIYCVSDINYNLLA-UHFFFAOYSA-N
XLogP3.74
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.97
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
The IUPAC name of 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate (CID 69452414) is 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate is CC(=O)OCCOc1ccc(C(=O)N2c3ccccc3CN(n3nnc4ccccc43)C(=O)C2C)c(Cl)c1.
What is the InChIKey of 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
The InChIKey is WIYCVSDINYNLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O5/c1-17-26(35)31(33-25-10-6-4-8-23(25)29-30-33)16-19-7-3-5-9-24(19)32(17)27(36)21-12-11-20(15-22(21)28)38-14-13-37-18(2)34/h3-12,15,17H,13-14,16H2,1-2H3.
What are the key properties of 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate has a molecular weight of 533.97 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzotriazol-1-yl)-2-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate is sourced from PubChem (CID 69452414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).