1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

C19H14ClN5O2 — CID 29212794

IUPAC1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(Nc2ccc(Cl)cc2)[nH]c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C19H14ClN5O2/c20-13-6-8-14(9-7-13)22-19-23-17(26)15-16(18(27)24-19)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,22,23,24,26,27)
InChIKeyTUHXQZXFFGSPRM-UHFFFAOYSA-N
MW379.81 g/mol
LogP2.93
Rot. Bonds4

About 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 29212794) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID29212794
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(Nc2ccc(Cl)cc2)[nH]c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C19H14ClN5O2/c20-13-6-8-14(9-7-13)22-19-23-17(26)15-16(18(27)24-19)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,22,23,24,26,27)
InChIKeyTUHXQZXFFGSPRM-UHFFFAOYSA-N
XLogP2.93
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 29212794) is 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is O=c1nc(Nc2ccc(Cl)cc2)[nH]c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is TUHXQZXFFGSPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-13-6-8-14(9-7-13)22-19-23-17(26)15-16(18(27)24-19)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,22,23,24,26,27).
What are the key properties of 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 379.81 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 29212794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).