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

C24H29FN4O3 — CID 85268419

IUPAC1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESCN1CCC(=NO)c2ccn(CCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C24H29FN4O3/c1-27-13-10-21(26-32)20-9-16-29(22(20)24(27)31)12-2-11-28-14-7-18(8-15-28)23(30)17-3-5-19(25)6-4-17/h3-6,9,16,18,32H,2,7-8,10-15H2,1H3
InChIKeyGCXYRQQHPIOQRA-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.27
Rot. Bonds6

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

1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one (PubChem CID 85268419) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one
PubChem CID85268419
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESCN1CCC(=NO)c2ccn(CCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C24H29FN4O3/c1-27-13-10-21(26-32)20-9-16-29(22(20)24(27)31)12-2-11-28-14-7-18(8-15-28)23(30)17-3-5-19(25)6-4-17/h3-6,9,16,18,32H,2,7-8,10-15H2,1H3
InChIKeyGCXYRQQHPIOQRA-UHFFFAOYSA-N
XLogP3.27
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone
CID 139804324
(4-fluorophenyl)-[1-[3-[(8E)-8-hydroxyimino-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]azepin-5-yl]propyl]piperidin-4-yl]methanone
CID 172961564
1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
CID 19937401
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[6-[4-(4-fluorobenzoyl)piperidin-1-yl]hexyl]-2-methylguanidine
CID 139798430
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 23037304
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-5-hydroxy-3H-indol-2-one
CID 58172371

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one (CID 85268419) is 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one is CN1CCC(=NO)c2ccn(CCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2C1=O.
What is the InChIKey of 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is GCXYRQQHPIOQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-27-13-10-21(26-32)20-9-16-29(22(20)24(27)31)12-2-11-28-14-7-18(8-15-28)23(30)17-3-5-19(25)6-4-17/h3-6,9,16,18,32H,2,7-8,10-15H2,1H3.
What are the key properties of 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 440.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 85268419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).