(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione

C34H51F2N5O4 — CID 154813531

IUPAC(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
SMILESC[C@@H]1NC(=O)C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCNC(=O)CC2(CCN(Cc3ccccc3)CC2)NC(=O)C[C@@H]1O
InChIInChI=1S/C34H51F2N5O4/c1-24-29(42)20-31(44)39-33(13-17-40(18-14-33)22-25-5-3-2-4-6-25)21-32(45)37-15-9-27-23-41(16-10-26(27)19-30(43)38-24)28-7-11-34(35,36)12-8-28/h2-6,24,26-29,42H,7-23H2,1H3,(H,37,45)(H,38,43)(H,39,44)/t24-,26-,27-,29-/m0/s1
InChIKeyBIFNXOXXYLLJBZ-CXXWFMJBSA-N
MW631.81 g/mol
LogP3.21
Rot. Bonds3

About (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione

(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione (PubChem CID 154813531) has the molecular formula C34H51F2N5O4 and a molecular weight of 631.81 g/mol. Its IUPAC name is (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione.

Molecular Properties

Compound Name(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
PubChem CID154813531
Molecular FormulaC34H51F2N5O4
Molecular Weight631.81 g/mol
Exact Mass631.39
IUPAC Name(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
SMILESC[C@@H]1NC(=O)C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCNC(=O)CC2(CCN(Cc3ccccc3)CC2)NC(=O)C[C@@H]1O
InChIInChI=1S/C34H51F2N5O4/c1-24-29(42)20-31(44)39-33(13-17-40(18-14-33)22-25-5-3-2-4-6-25)21-32(45)37-15-9-27-23-41(16-10-26(27)19-30(43)38-24)28-7-11-34(35,36)12-8-28/h2-6,24,26-29,42H,7-23H2,1H3,(H,37,45)(H,38,43)(H,39,44)/t24-,26-,27-,29-/m0/s1
InChIKeyBIFNXOXXYLLJBZ-CXXWFMJBSA-N
XLogP3.21
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.81
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione with MolForge

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Related Compounds

(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813533
(1S,6S,8S,17R)-1'-benzoyl-19-(4,4-difluorocyclohexyl)-6-fluorospiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813543
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
CID 58266913
(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813541
(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
CID 146116601
(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116896
2-[(4-chlorophenyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787823
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
CID 146116628
8-(1-benzylpiperidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72886032
7-benzyl-1,7-diazaspiro[4.4]nonan-2-one
CID 83823846
(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171906519

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
The IUPAC name of (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione (CID 154813531) is (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione.
What is the SMILES notation for (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
The canonical SMILES for (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione is C[C@@H]1NC(=O)C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCNC(=O)CC2(CCN(Cc3ccccc3)CC2)NC(=O)C[C@@H]1O.
What is the InChIKey of (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
The InChIKey is BIFNXOXXYLLJBZ-CXXWFMJBSA-N. The full InChI is InChI=1S/C34H51F2N5O4/c1-24-29(42)20-31(44)39-33(13-17-40(18-14-33)22-25-5-3-2-4-6-25)21-32(45)37-15-9-27-23-41(16-10-26(27)19-30(43)38-24)28-7-11-34(35,36)12-8-28/h2-6,24,26-29,42H,7-23H2,1H3,(H,37,45)(H,38,43)(H,39,44)/t24-,26-,27-,29-/m0/s1.
What are the key properties of (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione has a molecular weight of 631.81 g/mol, XLogP of 3.21, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione is sourced from PubChem (CID 154813531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).