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

C27H24ClN5O5 — CID 58984673

IUPAC2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(Cn3nnc4ccccc43)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H24ClN5O5/c1-18(34)37-12-13-38-20-10-11-21(22(28)14-20)27(36)32-16-26(35)31(15-19-6-2-4-8-24(19)32)17-33-25-9-5-3-7-23(25)29-30-33/h2-11,14H,12-13,15-17H2,1H3
InChIKeyPPTDNMQOBRUZFV-UHFFFAOYSA-N
MW533.97 g/mol
LogP3.67
Rot. Bonds7

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

2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate (PubChem CID 58984673) has the molecular formula C27H24ClN5O5 and a molecular weight of 533.97 g/mol. Its IUPAC name is 2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
PubChem CID58984673
Molecular FormulaC27H24ClN5O5
Molecular Weight533.97 g/mol
Exact Mass533.15
IUPAC Name2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(Cn3nnc4ccccc43)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H24ClN5O5/c1-18(34)37-12-13-38-20-10-11-21(22(28)14-20)27(36)32-16-26(35)31(15-19-6-2-4-8-24(19)32)17-33-25-9-5-3-7-23(25)29-30-33/h2-11,14H,12-13,15-17H2,1H3
InChIKeyPPTDNMQOBRUZFV-UHFFFAOYSA-N
XLogP3.67
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.97
LogP ≤ 53.67
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-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
The IUPAC name of 2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate (CID 58984673) is 2-[4-[4-(benzotriazol-1-ylmethyl)-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-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate is CC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(Cn3nnc4ccccc43)Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
The InChIKey is PPTDNMQOBRUZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O5/c1-18(34)37-12-13-38-20-10-11-21(22(28)14-20)27(36)32-16-26(35)31(15-19-6-2-4-8-24(19)32)17-33-25-9-5-3-7-23(25)29-30-33/h2-11,14H,12-13,15-17H2,1H3.
What are the key properties of 2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate?
2-[4-[4-(benzotriazol-1-ylmethyl)-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 3.67, 7 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-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate is sourced from PubChem (CID 58984673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).