(4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one

C26H33FN4O3 — CID 9825875

IUPAC(4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESCCN1CC/C(=N\O)/C2=C(C1=O)N(C=C2)CCCCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
InChIInChI=1S/C26H33FN4O3/c1-2-30-18-12-23(28-34)22-11-17-31(24(22)26(30)33)14-4-3-13-29-15-9-20(10-16-29)25(32)19-5-7-21(27)8-6-19/h5-8,11,17,20,34H,2-4,9-10,12-16,18H2,1H3/b28-23+
InChIKeyPCGFITWNDQJCAN-WEMUOSSPSA-N
MW468.60 g/mol
LogP3.20
Rot. Bonds8

About (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one

(4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one (PubChem CID 9825875) has the molecular formula C26H33FN4O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name(4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one
PubChem CID9825875
Molecular FormulaC26H33FN4O3
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name(4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESCCN1CC/C(=N\O)/C2=C(C1=O)N(C=C2)CCCCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
InChIInChI=1S/C26H33FN4O3/c1-2-30-18-12-23(28-34)22-11-17-31(24(22)26(30)33)14-4-3-13-29-15-9-20(10-16-29)25(32)19-5-7-21(27)8-6-19/h5-8,11,17,20,34H,2-4,9-10,12-16,18H2,1H3/b28-23+
InChIKeyPCGFITWNDQJCAN-WEMUOSSPSA-N
XLogP3.20
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity732

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3,4-dihydro-1H-isoquinolin-2-yl-(1-methylpyrrol-2-yl)methanone
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4-Phenyl-1-{(S)-2-[(S)-2-(pyridine-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-butan-1-one
CID 10251515
4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 23624268
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CID 45268222
4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-methylpyrrolo[1,2-a]pyrazin-1(2H)-one
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CID 49831258
N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
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CID 58147302
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CID 146523794
(2S)-N-[5-carbamimidamido-1-oxo-1-(pyridin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646597

Frequently Asked Questions

What is the IUPAC name of (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one (CID 9825875) is (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one is CCN1CC/C(=N\O)/C2=C(C1=O)N(C=C2)CCCCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F.
What is the InChIKey of (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is PCGFITWNDQJCAN-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-2-30-18-12-23(28-34)22-11-17-31(24(22)26(30)33)14-4-3-13-29-15-9-20(10-16-29)25(32)19-5-7-21(27)8-6-19/h5-8,11,17,20,34H,2-4,9-10,12-16,18H2,1H3/b28-23+.
What are the key properties of (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
(4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 468.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-ethyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 9825875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).