1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde

C18H20FN3O2 — CID 143971701

IUPAC1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde
SMILESO=CC1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2CC1=O
InChIInChI=1S/C18H20FN3O2/c19-15-7-12-8-18(24)13(11-23)10-22(14-1-2-14)16(12)9-17(15)21-5-3-20-4-6-21/h7,9-11,14,20H,1-6,8H2
InChIKeyZSJLWDDDZSWJBU-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.41
Rot. Bonds3

About 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde

1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde (PubChem CID 143971701) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde
PubChem CID143971701
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde
SMILESO=CC1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2CC1=O
InChIInChI=1S/C18H20FN3O2/c19-15-7-12-8-18(24)13(11-23)10-22(14-1-2-14)16(12)9-17(15)21-5-3-20-4-6-21/h7,9-11,14,20H,1-6,8H2
InChIKeyZSJLWDDDZSWJBU-UHFFFAOYSA-N
XLogP1.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-7-piperazin-1-yl-4-propan-2-ylidenequinoline;ethane
CID 142173444
1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 54471087
6-fluoro-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid
CID 130380939
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-(5-ethyl-2-fluoro-4-methylphenyl)piperazine
CID 155722191
9-cyclopropyl-6-fluoro-3-hydroxy-7-piperazin-1-ylthieno[2,3-b]quinolin-4-one
CID 66718445
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
1-(2-fluoro-4-methylsulfinylphenyl)piperazine
CID 135346718

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde?
The IUPAC name of 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde (CID 143971701) is 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde is O=CC1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2CC1=O.
What is the InChIKey of 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde?
The InChIKey is ZSJLWDDDZSWJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-15-7-12-8-18(24)13(11-23)10-22(14-1-2-14)16(12)9-17(15)21-5-3-20-4-6-21/h7,9-11,14,20H,1-6,8H2.
What are the key properties of 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde?
1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde has a molecular weight of 329.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-5H-1-benzazepine-3-carbaldehyde is sourced from PubChem (CID 143971701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).