(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

C26H36FN5O6 — CID 146116654

IUPAC(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
SMILESN[C@@H]1CCN2C(=O)CC3(CCN(C(=O)c4ccc(F)cc4)CC3)NC(=O)COCCOCCNC(=O)[C@@H]2C1
InChIInChI=1S/C26H36FN5O6/c27-19-3-1-18(2-4-19)25(36)31-10-6-26(7-11-31)16-23(34)32-9-5-20(28)15-21(32)24(35)29-8-12-37-13-14-38-17-22(33)30-26/h1-4,20-21H,5-17,28H2,(H,29,35)(H,30,33)/t20-,21+/m1/s1
InChIKeyCCGHTEHVRNKBAW-RTWAWAEBSA-N
MW533.60 g/mol
LogP-0.21
Rot. Bonds1

About (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

(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 (PubChem CID 146116654) has the molecular formula C26H36FN5O6 and a molecular weight of 533.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146116654
Molecular FormulaC26H36FN5O6
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC Name(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
SMILESN[C@@H]1CCN2C(=O)CC3(CCN(C(=O)c4ccc(F)cc4)CC3)NC(=O)COCCOCCNC(=O)[C@@H]2C1
InChIInChI=1S/C26H36FN5O6/c27-19-3-1-18(2-4-19)25(36)31-10-6-26(7-11-31)16-23(34)32-9-5-20(28)15-21(32)24(35)29-8-12-37-13-14-38-17-22(33)30-26/h1-4,20-21H,5-17,28H2,(H,29,35)(H,30,33)/t20-,21+/m1/s1
InChIKeyCCGHTEHVRNKBAW-RTWAWAEBSA-N
XLogP-0.21
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
CID 154813824
(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
(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
(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071648
4-[1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797710
(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
(3-aminocyclopentyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710026
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
[4-(4-fluorophenyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164861
(3-aminocyclohexyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710030
(4-fluorophenyl)-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 131659617

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1CCN2C(=O)CC3(CCN(C(=O)c4ccc(F)cc4)CC3)NC(=O)COCCOCCNC(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is CCGHTEHVRNKBAW-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H36FN5O6/c27-19-3-1-18(2-4-19)25(36)31-10-6-26(7-11-31)16-23(34)32-9-5-20(28)15-21(32)24(35)29-8-12-37-13-14-38-17-22(33)30-26/h1-4,20-21H,5-17,28H2,(H,29,35)(H,30,33)/t20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.60 g/mol, XLogP of -0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146116654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).