1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one

C32H39FN2O3 — CID 23598535

IUPAC1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2F)CC1
InChIInChI=1S/C32H39FN2O3/c1-2-3-11-30(36)34-19-14-26(15-20-34)38-29-13-12-24(22-27(29)33)31(37)35-21-18-32(16-7-4-8-17-32)23-25-9-5-6-10-28(25)35/h5-7,9-10,12-13,16,22,26H,2-4,8,11,14-15,17-21,23H2,1H3
InChIKeyWPVNQPGCBHZWFB-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.71
Rot. Bonds6

About 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one

1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one (PubChem CID 23598535) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one
PubChem CID23598535
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Name1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2F)CC1
InChIInChI=1S/C32H39FN2O3/c1-2-3-11-30(36)34-19-14-26(15-20-34)38-29-13-12-24(22-27(29)33)31(37)35-21-18-32(16-7-4-8-17-32)23-25-9-5-6-10-28(25)35/h5-7,9-10,12-13,16,22,26H,2-4,8,11,14-15,17-21,23H2,1H3
InChIKeyWPVNQPGCBHZWFB-UHFFFAOYSA-N
XLogP6.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide
CID 23598556
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286
1-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]pentan-1-one
CID 113006316
[4-(1-butylpiperidin-4-yl)oxyphenyl]-(2,3-dihydroindol-1-yl)methanone
CID 141158209
(3-bromo-4-butoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 4955762
1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
CID 133067363
2-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 42997091
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-butanoylpiperidine-4-carboxylate
CID 86826616
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079
2,3-dihydroindol-1-yl-(3-fluoro-4-methylphenyl)methanone
CID 17476941
[2-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 112843502

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one (CID 23598535) is 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one?
The InChIKey is WPVNQPGCBHZWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-2-3-11-30(36)34-19-14-26(15-20-34)38-29-13-12-24(22-27(29)33)31(37)35-21-18-32(16-7-4-8-17-32)23-25-9-5-6-10-28(25)35/h5-7,9-10,12-13,16,22,26H,2-4,8,11,14-15,17-21,23H2,1H3.
What are the key properties of 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one?
1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one has a molecular weight of 518.67 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 23598535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).