(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione

C29H44FN3O3 — CID 110072265

IUPAC(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H]3CCCN3C1=O)CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C29H44FN3O3/c1-22(2)19-26-27(34)33-15-6-7-25(33)21-36-18-5-3-4-12-29(28(35)31-26)13-16-32(17-14-29)20-23-8-10-24(30)11-9-23/h8-11,22,25-26H,3-7,12-21H2,1-2H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyDEESUNCZJJICRC-UIOOFZCWSA-N
MW501.69 g/mol
LogP4.52
Rot. Bonds4

About (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione

(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione (PubChem CID 110072265) has the molecular formula C29H44FN3O3 and a molecular weight of 501.69 g/mol. Its IUPAC name is (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione.

Molecular Properties

Compound Name(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione
PubChem CID110072265
Molecular FormulaC29H44FN3O3
Molecular Weight501.69 g/mol
Exact Mass501.34
IUPAC Name(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H]3CCCN3C1=O)CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C29H44FN3O3/c1-22(2)19-26-27(34)33-15-6-7-25(33)21-36-18-5-3-4-12-29(28(35)31-26)13-16-32(17-14-29)20-23-8-10-24(30)11-9-23/h8-11,22,25-26H,3-7,12-21H2,1-2H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyDEESUNCZJJICRC-UIOOFZCWSA-N
XLogP4.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione with MolForge

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Related Compounds

(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072202
(9S,12S)-3-[(2,6-difluorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072215
(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073843
(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072217
(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133079163
(9S,12S)-3-[(2-chlorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072208
(9S,12S)-3-[(2,3-difluorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072212
(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072175
(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 175656314
(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133080334
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072188

Frequently Asked Questions

What is the IUPAC name of (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione?
The IUPAC name of (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione (CID 110072265) is (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione.
What is the SMILES notation for (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione?
The canonical SMILES for (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione is CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H]3CCCN3C1=O)CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione?
The InChIKey is DEESUNCZJJICRC-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H44FN3O3/c1-22(2)19-26-27(34)33-15-6-7-25(33)21-36-18-5-3-4-12-29(28(35)31-26)13-16-32(17-14-29)20-23-8-10-24(30)11-9-23/h8-11,22,25-26H,3-7,12-21H2,1-2H3,(H,31,35)/t25-,26-/m0/s1.
What are the key properties of (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione?
(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione has a molecular weight of 501.69 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione is sourced from PubChem (CID 110072265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).