4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C17H15N3O — CID 2848107

IUPAC4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-9,16,19-20H,10H2,(H,18,21)
InChIKeyJMIDETFMZFEBIU-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.65
Rot. Bonds1

About 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 2848107) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID2848107
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-9,16,19-20H,10H2,(H,18,21)
InChIKeyJMIDETFMZFEBIU-UHFFFAOYSA-N
XLogP2.65
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 2848107) is 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1C(c1ccccc1)Nc1ccccc1N2.
What is the InChIKey of 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is JMIDETFMZFEBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-9,16,19-20H,10H2,(H,18,21).
What are the key properties of 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 277.33 g/mol, XLogP of 2.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 2848107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).