7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H24BrN3O3 — CID 3131255

IUPAC7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H24BrN3O3/c23-17-6-7-19-18(14-17)22(16-4-2-1-3-5-16)26(15-20(27)24-19)21(28)8-9-25-10-12-29-13-11-25/h1-7,14,22H,8-13,15H2,(H,24,27)
InChIKeyKZDUDTWHGKPKHA-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.04
Rot. Bonds4

About 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 3131255) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID3131255
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H24BrN3O3/c23-17-6-7-19-18(14-17)22(16-4-2-1-3-5-16)26(15-20(27)24-19)21(28)8-9-25-10-12-29-13-11-25/h1-7,14,22H,8-13,15H2,(H,24,27)
InChIKeyKZDUDTWHGKPKHA-UHFFFAOYSA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 3131255) is 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CCN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KZDUDTWHGKPKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c23-17-6-7-19-18(14-17)22(16-4-2-1-3-5-16)26(15-20(27)24-19)21(28)8-9-25-10-12-29-13-11-25/h1-7,14,22H,8-13,15H2,(H,24,27).
What are the key properties of 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 458.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3-morpholin-4-ylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3131255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).