4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile

C35H28FN5O2 — CID 71625455

IUPAC4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncc(F)c2)c2ccc(N4CCNCC4)cc2C3)cc1
InChIInChI=1S/C35H28FN5O2/c36-29-16-28(20-39-21-29)31-4-2-1-3-25(31)22-41-32-10-9-30(40-13-11-38-12-14-40)17-26(32)15-27-18-33(43-34(27)35(41)42)24-7-5-23(19-37)6-8-24/h1-10,16-18,20-21,38H,11-15,22H2
InChIKeyVLXNAWWKDVUEPE-UHFFFAOYSA-N
MW569.64 g/mol
LogP6.18
Rot. Bonds5

About 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile

4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile (PubChem CID 71625455) has the molecular formula C35H28FN5O2 and a molecular weight of 569.64 g/mol. Its IUPAC name is 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile
PubChem CID71625455
Molecular FormulaC35H28FN5O2
Molecular Weight569.64 g/mol
Exact Mass569.22
IUPAC Name4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncc(F)c2)c2ccc(N4CCNCC4)cc2C3)cc1
InChIInChI=1S/C35H28FN5O2/c36-29-16-28(20-39-21-29)31-4-2-1-3-25(31)22-41-32-10-9-30(40-13-11-38-12-14-40)17-26(32)15-27-18-33(43-34(27)35(41)42)24-7-5-23(19-37)6-8-24/h1-10,16-18,20-21,38H,11-15,22H2
InChIKeyVLXNAWWKDVUEPE-UHFFFAOYSA-N
XLogP6.18
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile?
The IUPAC name of 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile (CID 71625455) is 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile is N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncc(F)c2)c2ccc(N4CCNCC4)cc2C3)cc1.
What is the InChIKey of 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile?
The InChIKey is VLXNAWWKDVUEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN5O2/c36-29-16-28(20-39-21-29)31-4-2-1-3-25(31)22-41-32-10-9-30(40-13-11-38-12-14-40)17-26(32)15-27-18-33(43-34(27)35(41)42)24-7-5-23(19-37)6-8-24/h1-10,16-18,20-21,38H,11-15,22H2.
What are the key properties of 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile?
4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile has a molecular weight of 569.64 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(5-fluoro-3-pyridinyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile is sourced from PubChem (CID 71625455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).