2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide

C25H23ClN4O2 — CID 4067095

IUPAC2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H23ClN4O2/c1-29(2)20-11-9-19(10-12-20)28-23(31)16-30-22-13-8-18(26)14-21(22)25(27-15-24(30)32)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyITHTVAOJVIPHQM-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.23
Rot. Bonds5

About 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide

2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 4067095) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID4067095
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H23ClN4O2/c1-29(2)20-11-9-19(10-12-20)28-23(31)16-30-22-13-8-18(26)14-21(22)25(27-15-24(30)32)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyITHTVAOJVIPHQM-UHFFFAOYSA-N
XLogP4.23
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Diazepam
CID 3016
Nordiazepam
CID 2997
Flurazepam
CID 3393
Oxazepam
CID 4616
Ro 5-4864
CID 1688
Desalkylflurazepam
CID 4540
Prazepam
CID 4890
Temazepam
CID 5391
Delorazepam
CID 17925
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide (CID 4067095) is 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is ITHTVAOJVIPHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-29(2)20-11-9-19(10-12-20)28-23(31)16-30-22-13-8-18(26)14-21(22)25(27-15-24(30)32)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide?
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 446.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 4067095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).