3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C21H20BrN3O — CID 54573770

IUPAC3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESO=C1NC(Cc2ccccc2)CN(Cc2ccc[nH]2)c2ccc(Br)cc21
InChIInChI=1S/C21H20BrN3O/c22-16-8-9-20-19(12-16)21(26)24-18(11-15-5-2-1-3-6-15)14-25(20)13-17-7-4-10-23-17/h1-10,12,18,23H,11,13-14H2,(H,24,26)
InChIKeyZZDIANCTCOGAQJ-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.14
Rot. Bonds4

About 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one

3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 54573770) has the molecular formula C21H20BrN3O and a molecular weight of 410.31 g/mol. Its IUPAC name is 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID54573770
Molecular FormulaC21H20BrN3O
Molecular Weight410.31 g/mol
Exact Mass409.08
IUPAC Name3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESO=C1NC(Cc2ccccc2)CN(Cc2ccc[nH]2)c2ccc(Br)cc21
InChIInChI=1S/C21H20BrN3O/c22-16-8-9-20-19(12-16)21(26)24-18(11-15-5-2-1-3-6-15)14-25(20)13-17-7-4-10-23-17/h1-10,12,18,23H,11,13-14H2,(H,24,26)
InChIKeyZZDIANCTCOGAQJ-UHFFFAOYSA-N
XLogP4.14
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 54573770) is 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one is O=C1NC(Cc2ccccc2)CN(Cc2ccc[nH]2)c2ccc(Br)cc21.
What is the InChIKey of 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is ZZDIANCTCOGAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O/c22-16-8-9-20-19(12-16)21(26)24-18(11-15-5-2-1-3-6-15)14-25(20)13-17-7-4-10-23-17/h1-10,12,18,23H,11,13-14H2,(H,24,26).
What are the key properties of 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 410.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-1-(1H-pyrrol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 54573770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).