(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

C24H31FN4O2 — CID 172961564

IUPAC(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
SMILESCn1ccc2c1/C(=N/O)CCN(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C24H31FN4O2/c1-27-13-7-20-17-29(16-10-22(26-31)23(20)27)12-2-11-28-14-8-19(9-15-28)24(30)18-3-5-21(25)6-4-18/h3-7,13,19,31H,2,8-12,14-17H2,1H3/b26-22+
InChIKeyUPRCAPHFVFDBOW-XTCLZLMSSA-N
MW426.54 g/mol
LogP3.53
Rot. Bonds6

About (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

(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 (PubChem CID 172961564) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172961564
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name(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
SMILESCn1ccc2c1/C(=N/O)CCN(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C24H31FN4O2/c1-27-13-7-20-17-29(16-10-22(26-31)23(20)27)12-2-11-28-14-8-19(9-15-28)24(30)18-3-5-21(25)6-4-18/h3-7,13,19,31H,2,8-12,14-17H2,1H3/b26-22+
InChIKeyUPRCAPHFVFDBOW-XTCLZLMSSA-N
XLogP3.53
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.53
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'}

Analyze (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 with MolForge

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Related Compounds

1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one
CID 85268419
(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-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697649
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]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1ccc2c1/C(=N/O)CCN(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)C2.
What is the InChIKey of (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?
The InChIKey is UPRCAPHFVFDBOW-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-27-13-7-20-17-29(16-10-22(26-31)23(20)27)12-2-11-28-14-8-19(9-15-28)24(30)18-3-5-21(25)6-4-18/h3-7,13,19,31H,2,8-12,14-17H2,1H3/b26-22+.
What are the key properties of (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?
(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 has a molecular weight of 426.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172961564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).