(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

C34H46F3N5O4 — CID 154813543

IUPAC(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
SMILESO=C1CC2(CCN(C(=O)c3ccccc3)CC2)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCN1
InChIInChI=1S/C34H46F3N5O4/c35-26-19-28-31(45)39-33(12-16-40(17-13-33)32(46)23-4-2-1-3-5-23)20-29(43)38-14-8-25-21-41(27-6-10-34(36,37)11-7-27)15-9-24(25)18-30(44)42(28)22-26/h1-5,24-28H,6-22H2,(H,38,43)(H,39,45)/t24-,25-,26-,28-/m0/s1
InChIKeyYLZWFXPZGKZRAI-OBXRUURASA-N
MW645.77 g/mol
LogP3.53
Rot. Bonds2

About (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

(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 (PubChem CID 154813543) has the molecular formula C34H46F3N5O4 and a molecular weight of 645.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813543
Molecular FormulaC34H46F3N5O4
Molecular Weight645.77 g/mol
Exact Mass645.35
IUPAC Name(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
SMILESO=C1CC2(CCN(C(=O)c3ccccc3)CC2)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCN1
InChIInChI=1S/C34H46F3N5O4/c35-26-19-28-31(45)39-33(12-16-40(17-13-33)32(46)23-4-2-1-3-5-23)20-29(43)38-14-8-25-21-41(27-6-10-34(36,37)11-7-27)15-9-24(25)18-30(44)42(28)22-26/h1-5,24-28H,6-22H2,(H,38,43)(H,39,45)/t24-,25-,26-,28-/m0/s1
InChIKeyYLZWFXPZGKZRAI-OBXRUURASA-N
XLogP3.53
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.77
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,6S,8S,17R)-1'-benzoyl-6-fluoro-19-propan-2-ylspiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813544
(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,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813566
(1S,14R)-1'-(4-fluorobenzoyl)-4-methyl-16-propan-2-ylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813571
(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116842
(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
(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
(16S,18R)-18-amino-1'-(4-fluorobenzoyl)spiro[8,11-dioxa-1,5,14-triazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 146116654
8-benzoyl-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134072421
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116515
(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
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC2(CCN(C(=O)c3ccccc3)CC2)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCN1.
What is the InChIKey of (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?
The InChIKey is YLZWFXPZGKZRAI-OBXRUURASA-N. The full InChI is InChI=1S/C34H46F3N5O4/c35-26-19-28-31(45)39-33(12-16-40(17-13-33)32(46)23-4-2-1-3-5-23)20-29(43)38-14-8-25-21-41(27-6-10-34(36,37)11-7-27)15-9-24(25)18-30(44)42(28)22-26/h1-5,24-28H,6-22H2,(H,38,43)(H,39,45)/t24-,25-,26-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.77 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).