(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

C29H42FN5O4 — CID 154813571

IUPAC(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
SMILESCC(C)N1CC[C@H]2CC(=O)N(C)CC(=O)NC3(CCN(C(=O)c4ccc(F)cc4)CC3)CC(=O)NCC[C@H]2C1
InChIInChI=1S/C29H42FN5O4/c1-20(2)35-13-9-22-16-27(38)33(3)19-26(37)32-29(17-25(36)31-12-8-23(22)18-35)10-14-34(15-11-29)28(39)21-4-6-24(30)7-5-21/h4-7,20,22-23H,8-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23-/m0/s1
InChIKeyBCFNPZBFFLUFMT-GOTSBHOMSA-N
MW543.68 g/mol
LogP2.02
Rot. Bonds2

About (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

(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 (PubChem CID 154813571) has the molecular formula C29H42FN5O4 and a molecular weight of 543.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813571
Molecular FormulaC29H42FN5O4
Molecular Weight543.68 g/mol
Exact Mass543.32
IUPAC Name(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
SMILESCC(C)N1CC[C@H]2CC(=O)N(C)CC(=O)NC3(CCN(C(=O)c4ccc(F)cc4)CC3)CC(=O)NCC[C@H]2C1
InChIInChI=1S/C29H42FN5O4/c1-20(2)35-13-9-22-16-27(38)33(3)19-26(37)32-29(17-25(36)31-12-8-23(22)18-35)10-14-34(15-11-29)28(39)21-4-6-24(30)7-5-21/h4-7,20,22-23H,8-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23-/m0/s1
InChIKeyBCFNPZBFFLUFMT-GOTSBHOMSA-N
XLogP2.02
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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,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
4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide
CID 146116575
(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
(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
(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,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
[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
CID 133136869
8-(4-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923748

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1CC[C@H]2CC(=O)N(C)CC(=O)NC3(CCN(C(=O)c4ccc(F)cc4)CC3)CC(=O)NCC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is BCFNPZBFFLUFMT-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H42FN5O4/c1-20(2)35-13-9-22-16-27(38)33(3)19-26(37)32-29(17-25(36)31-12-8-23(22)18-35)10-14-34(15-11-29)28(39)21-4-6-24(30)7-5-21/h4-7,20,22-23H,8-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.68 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).