(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

C34H44FN5O5 — CID 154813568

IUPAC(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
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)N(C)CC(=O)NC4(CCN(C(=O)c5ccc(F)cc5)CC4)CC(=O)NCC[C@H]3C2)c1
InChIInChI=1S/C34H44FN5O5/c1-38-23-31(42)37-34(12-16-40(17-13-34)33(44)25-6-8-28(35)9-7-25)20-30(41)36-14-10-27-22-39(15-11-26(27)19-32(38)43)21-24-4-3-5-29(18-24)45-2/h3-9,18,26-27H,10-17,19-23H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-/m0/s1
InChIKeyNPHSFANMFCXVHR-SVBPBHIXSA-N
MW621.75 g/mol
LogP2.82
Rot. Bonds4

About (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

(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 (PubChem CID 154813568) has the molecular formula C34H44FN5O5 and a molecular weight of 621.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813568
Molecular FormulaC34H44FN5O5
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Name(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
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)N(C)CC(=O)NC4(CCN(C(=O)c5ccc(F)cc5)CC4)CC(=O)NCC[C@H]3C2)c1
InChIInChI=1S/C34H44FN5O5/c1-38-23-31(42)37-34(12-16-40(17-13-34)33(44)25-6-8-28(35)9-7-25)20-30(41)36-14-10-27-22-39(15-11-26(27)19-32(38)43)21-24-4-3-5-29(18-24)45-2/h3-9,18,26-27H,10-17,19-23H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-/m0/s1
InChIKeyNPHSFANMFCXVHR-SVBPBHIXSA-N
XLogP2.82
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(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
(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
CID 154813824
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
(14S,16S)-1'-(4-fluorobenzoyl)-14-[(3-methoxyphenyl)methylamino]-4-methylspiro[3-thia-8,12,18,23-tetrazatetracyclo[16.2.2.12,5.012,16]tricosa-2(23),4-diene-9,4'-piperidine]-7,11,17-trione
CID 154813413
(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116257
(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
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
(3R,5R)-N-(4-fluorophenyl)-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607866
1-(4-fluorobenzoyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 18104565
(3aR,6aS)-1'-(3-methoxybenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808523

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CN2CC[C@H]3CC(=O)N(C)CC(=O)NC4(CCN(C(=O)c5ccc(F)cc5)CC4)CC(=O)NCC[C@H]3C2)c1.
What is the InChIKey of (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?
The InChIKey is NPHSFANMFCXVHR-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H44FN5O5/c1-38-23-31(42)37-34(12-16-40(17-13-34)33(44)25-6-8-28(35)9-7-25)20-30(41)36-14-10-27-22-39(15-11-26(27)19-32(38)43)21-24-4-3-5-29(18-24)45-2/h3-9,18,26-27H,10-17,19-23H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.75 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).