1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C24H32FN3O3 — CID 110154792

IUPAC1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)CCCc1cn[nH]c1)CCO2
InChIInChI=1S/C24H32FN3O3/c1-17(2)21-12-24(16-30-23(21)19-6-8-20(25)9-7-19)15-28(10-11-31-24)22(29)5-3-4-18-13-26-27-14-18/h6-9,13-14,17,21,23H,3-5,10-12,15-16H2,1-2H3,(H,26,27)/t21-,23-,24-/m0/s1
InChIKeyHFSLSBYTCRVMCF-XWGVYQGASA-N
MW429.54 g/mol
LogP3.90
Rot. Bonds6

About 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 110154792) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID110154792
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)CCCc1cn[nH]c1)CCO2
InChIInChI=1S/C24H32FN3O3/c1-17(2)21-12-24(16-30-23(21)19-6-8-20(25)9-7-19)15-28(10-11-31-24)22(29)5-3-4-18-13-26-27-14-18/h6-9,13-14,17,21,23H,3-5,10-12,15-16H2,1-2H3,(H,26,27)/t21-,23-,24-/m0/s1
InChIKeyHFSLSBYTCRVMCF-XWGVYQGASA-N
XLogP3.90
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one with MolForge

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Related Compounds

[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone
CID 110154731
1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 110154911
(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
CID 110154827
(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 110154668
(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129455997
1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 164694201
3-(2-methoxyethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-3-carboxylic acid
CID 72915565
7-cyclohexyl-2-[4-(1H-pyrazol-4-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72898128
N-[2-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]acetamide
CID 110154675
1-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434333
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434334
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290

Frequently Asked Questions

What is the IUPAC name of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 110154792) is 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)CCCc1cn[nH]c1)CCO2.
What is the InChIKey of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is HFSLSBYTCRVMCF-XWGVYQGASA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-17(2)21-12-24(16-30-23(21)19-6-8-20(25)9-7-19)15-28(10-11-31-24)22(29)5-3-4-18-13-26-27-14-18/h6-9,13-14,17,21,23H,3-5,10-12,15-16H2,1-2H3,(H,26,27)/t21-,23-,24-/m0/s1.
What are the key properties of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 429.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 110154792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).