3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C27H21ClN4O5 — CID 69218192

IUPAC3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4cncc(Cl)c4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H21ClN4O5/c1-36-26-12-18(4-7-25(26)32(34)35)17-3-5-21-23(11-17)30-22-6-2-16(10-24(22)31-27(21)33)8-9-37-20-13-19(28)14-29-15-20/h2-7,10-15,30H,8-9H2,1H3,(H,31,33)
InChIKeyBPOUGGTZZZUJGF-UHFFFAOYSA-N
MW516.94 g/mol
LogP6.25
Rot. Bonds7

About 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69218192) has the molecular formula C27H21ClN4O5 and a molecular weight of 516.94 g/mol. Its IUPAC name is 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69218192
Molecular FormulaC27H21ClN4O5
Molecular Weight516.94 g/mol
Exact Mass516.12
IUPAC Name3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4cncc(Cl)c4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H21ClN4O5/c1-36-26-12-18(4-7-25(26)32(34)35)17-3-5-21-23(11-17)30-22-6-2-16(10-24(22)31-27(21)33)8-9-37-20-13-19(28)14-29-15-20/h2-7,10-15,30H,8-9H2,1H3,(H,31,33)
InChIKeyBPOUGGTZZZUJGF-UHFFFAOYSA-N
XLogP6.25
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69218192) is 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4cncc(Cl)c4)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is BPOUGGTZZZUJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O5/c1-36-26-12-18(4-7-25(26)32(34)35)17-3-5-21-23(11-17)30-22-6-2-16(10-24(22)31-27(21)33)8-9-37-20-13-19(28)14-29-15-20/h2-7,10-15,30H,8-9H2,1H3,(H,31,33).
What are the key properties of 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 516.94 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69218192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).