1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one

C29H35FN4O4 — CID 93019050

IUPAC1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)OC[C@H](C(=O)N1CCN(c3ccccc3F)CC1)N2C(=O)c1ccccc1
InChIInChI=1S/C29H35FN4O4/c1-21(2)26(35)32-14-12-29(13-15-32)34(27(36)22-8-4-3-5-9-22)25(20-38-29)28(37)33-18-16-31(17-19-33)24-11-7-6-10-23(24)30/h3-11,21,25H,12-20H2,1-2H3/t25-/m1/s1
InChIKeyIDHPSDHGXKAONR-RUZDIDTESA-N
MW522.62 g/mol
LogP2.99
Rot. Bonds4

About 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one

1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one (PubChem CID 93019050) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
PubChem CID93019050
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)OC[C@H](C(=O)N1CCN(c3ccccc3F)CC1)N2C(=O)c1ccccc1
InChIInChI=1S/C29H35FN4O4/c1-21(2)26(35)32-14-12-29(13-15-32)34(27(36)22-8-4-3-5-9-22)25(20-38-29)28(37)33-18-16-31(17-19-33)24-11-7-6-10-23(24)30/h3-11,21,25H,12-20H2,1-2H3/t25-/m1/s1
InChIKeyIDHPSDHGXKAONR-RUZDIDTESA-N
XLogP2.99
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

cyclopentyl-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-methyl-1-oxa-4-azaspiro[4.5]decan-4-yl]methanone
CID 42882205
1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42820912
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956122
4-benzoyl-8-(2-methylpropanoyl)-N-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42882224
[8-(2-fluorobenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 42820973
[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 42820824
4-(4-fluorobenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140475
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] acetate
CID 798609
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
CID 71955942
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one (CID 93019050) is 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)OC[C@H](C(=O)N1CCN(c3ccccc3F)CC1)N2C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The InChIKey is IDHPSDHGXKAONR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-21(2)26(35)32-14-12-29(13-15-32)34(27(36)22-8-4-3-5-9-22)25(20-38-29)28(37)33-18-16-31(17-19-33)24-11-7-6-10-23(24)30/h3-11,21,25H,12-20H2,1-2H3/t25-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one has a molecular weight of 522.62 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one is sourced from PubChem (CID 93019050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).