7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C21H20N4O3 — CID 53237097

IUPAC7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3cn[nH]c3)cc1)C(=O)N2C
InChIInChI=1S/C21H20N4O3/c1-25-19-8-7-16(28-2)10-17(19)20(26)24-18(21(25)27)9-13-3-5-14(6-4-13)15-11-22-23-12-15/h3-8,10-12,18H,9H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyYQGUVDGMAVGFKG-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.40
Rot. Bonds4

About 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 53237097) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID53237097
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3cn[nH]c3)cc1)C(=O)N2C
InChIInChI=1S/C21H20N4O3/c1-25-19-8-7-16(28-2)10-17(19)20(26)24-18(21(25)27)9-13-3-5-14(6-4-13)15-11-22-23-12-15/h3-8,10-12,18H,9H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyYQGUVDGMAVGFKG-UHFFFAOYSA-N
XLogP2.40
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 53237097) is 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3cn[nH]c3)cc1)C(=O)N2C.
What is the InChIKey of 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is YQGUVDGMAVGFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-25-19-8-7-16(28-2)10-17(19)20(26)24-18(21(25)27)9-13-3-5-14(6-4-13)15-11-22-23-12-15/h3-8,10-12,18H,9H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 376.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 53237097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).