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

C22H22N4O3 — CID 53237309

IUPAC7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(Cc3cn[nH]c3)cc1)C(=O)N2C
InChIInChI=1S/C22H22N4O3/c1-26-20-8-7-17(29-2)11-18(20)21(27)25-19(22(26)28)10-15-5-3-14(4-6-15)9-16-12-23-24-13-16/h3-8,11-13,19H,9-10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyMIWNGCIOBKZOOP-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.33
Rot. Bonds5

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

7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 53237309) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID53237309
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(Cc3cn[nH]c3)cc1)C(=O)N2C
InChIInChI=1S/C22H22N4O3/c1-26-20-8-7-17(29-2)11-18(20)21(27)25-19(22(26)28)10-15-5-3-14(4-6-15)9-16-12-23-24-13-16/h3-8,11-13,19H,9-10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyMIWNGCIOBKZOOP-UHFFFAOYSA-N
XLogP2.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.33
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-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 53237309) is 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)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-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)NC(Cc1ccc(Cc3cn[nH]c3)cc1)C(=O)N2C.
What is the InChIKey of 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is MIWNGCIOBKZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26-20-8-7-17(29-2)11-18(20)21(27)25-19(22(26)28)10-15-5-3-14(4-6-15)9-16-12-23-24-13-16/h3-8,11-13,19H,9-10H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of 7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-methoxy-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 390.44 g/mol, XLogP of 2.33, 5 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-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 53237309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).