4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C22H21N5O4 — CID 60501273

IUPAC4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O4/c1-14-12-20(28)24-17-7-3-4-8-18(17)26(14)21(29)13-25(2)19-10-9-16-15(6-5-11-23-16)22(19)27(30)31/h3-11,14H,12-13H2,1-2H3,(H,24,28)
InChIKeyLABNBDBNEJALCW-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.34
Rot. Bonds4

About 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 60501273) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID60501273
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O4/c1-14-12-20(28)24-17-7-3-4-8-18(17)26(14)21(29)13-25(2)19-10-9-16-15(6-5-11-23-16)22(19)27(30)31/h3-11,14H,12-13H2,1-2H3,(H,24,28)
InChIKeyLABNBDBNEJALCW-UHFFFAOYSA-N
XLogP3.34
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 60501273) is 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LABNBDBNEJALCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-14-12-20(28)24-17-7-3-4-8-18(17)26(14)21(29)13-25(2)19-10-9-16-15(6-5-11-23-16)22(19)27(30)31/h3-11,14H,12-13H2,1-2H3,(H,24,28).
What are the key properties of 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 419.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 60501273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).