1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one

C18H19BrN2O — CID 67354176

IUPAC1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one
SMILESCCC(=O)N1CCNc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H19BrN2O/c1-2-17(22)21-11-10-20-16-9-8-14(19)12-15(16)18(21)13-6-4-3-5-7-13/h3-9,12,18,20H,2,10-11H2,1H3
InChIKeyNQFSXOLMQFSHGH-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.20
Rot. Bonds2

About 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one

1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one (PubChem CID 67354176) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one
PubChem CID67354176
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one
SMILESCCC(=O)N1CCNc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H19BrN2O/c1-2-17(22)21-11-10-20-16-9-8-14(19)12-15(16)18(21)13-6-4-3-5-7-13/h3-9,12,18,20H,2,10-11H2,1H3
InChIKeyNQFSXOLMQFSHGH-UHFFFAOYSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one?
The IUPAC name of 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one (CID 67354176) is 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one.
What is the SMILES notation for 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one?
The canonical SMILES for 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one is CCC(=O)N1CCNc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one?
The InChIKey is NQFSXOLMQFSHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-2-17(22)21-11-10-20-16-9-8-14(19)12-15(16)18(21)13-6-4-3-5-7-13/h3-9,12,18,20H,2,10-11H2,1H3.
What are the key properties of 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one?
1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one has a molecular weight of 359.27 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one is sourced from PubChem (CID 67354176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).