7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one

C28H21N3O — CID 89366693

IUPAC7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one
SMILESO=c1ccc(Cc2ccccc2)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIInChI=1S/C28H21N3O/c32-27-14-13-24(17-21-9-5-2-6-10-21)30-28-25(27)19-26(31-28)22-15-16-29-23(18-22)12-11-20-7-3-1-4-8-20/h1-16,18-19,31H,17H2/b12-11+
InChIKeyWVSYHBCHNAJQQC-VAWYXSNFSA-N
MW415.50 g/mol
LogP5.75
Rot. Bonds5

About 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one

7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one (PubChem CID 89366693) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one.

Molecular Properties

Compound Name7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one
PubChem CID89366693
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one
SMILESO=c1ccc(Cc2ccccc2)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIInChI=1S/C28H21N3O/c32-27-14-13-24(17-21-9-5-2-6-10-21)30-28-25(27)19-26(31-28)22-15-16-29-23(18-22)12-11-20-7-3-1-4-8-20/h1-16,18-19,31H,17H2/b12-11+
InChIKeyWVSYHBCHNAJQQC-VAWYXSNFSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one?
The IUPAC name of 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one (CID 89366693) is 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one.
What is the SMILES notation for 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one?
The canonical SMILES for 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one is O=c1ccc(Cc2ccccc2)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12.
What is the InChIKey of 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one?
The InChIKey is WVSYHBCHNAJQQC-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H21N3O/c32-27-14-13-24(17-21-9-5-2-6-10-21)30-28-25(27)19-26(31-28)22-15-16-29-23(18-22)12-11-20-7-3-1-4-8-20/h1-16,18-19,31H,17H2/b12-11+.
What are the key properties of 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one?
7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one has a molecular weight of 415.50 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrolo[2,3-b]azepin-4-one is sourced from PubChem (CID 89366693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).