(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

C38H45FN6O5S — CID 154813413

IUPAC(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
SMILESCOc1cccc(CN[C@H]2C[C@H]3C(=O)N4CCC(CC4)c4nc(c(C)s4)CC(=O)NC4(CCN(C(=O)c5ccc(F)cc5)CC4)CC(=O)N3C2)c1
InChIInChI=1S/C38H45FN6O5S/c1-24-31-20-33(46)42-38(12-16-44(17-13-38)36(48)27-6-8-28(39)9-7-27)21-34(47)45-23-29(40-22-25-4-3-5-30(18-25)50-2)19-32(45)37(49)43-14-10-26(11-15-43)35(41-31)51-24/h3-9,18,26,29,32,40H,10-17,19-23H2,1-2H3,(H,42,46)/t29-,32-/m0/s1
InChIKeyXRFXQRBVIXMDGU-NYDCQLBNSA-N
MW716.88 g/mol
LogP3.80
Rot. Bonds5

About (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

(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 (PubChem CID 154813413) has the molecular formula C38H45FN6O5S and a molecular weight of 716.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813413
Molecular FormulaC38H45FN6O5S
Molecular Weight716.88 g/mol
Exact Mass716.32
IUPAC Name(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
SMILESCOc1cccc(CN[C@H]2C[C@H]3C(=O)N4CCC(CC4)c4nc(c(C)s4)CC(=O)NC4(CCN(C(=O)c5ccc(F)cc5)CC4)CC(=O)N3C2)c1
InChIInChI=1S/C38H45FN6O5S/c1-24-31-20-33(46)42-38(12-16-44(17-13-38)36(48)27-6-8-28(39)9-7-27)21-34(47)45-23-29(40-22-25-4-3-5-30(18-25)50-2)19-32(45)37(49)43-14-10-26(11-15-43)35(41-31)51-24/h3-9,18,26,29,32,40H,10-17,19-23H2,1-2H3,(H,42,46)/t29-,32-/m0/s1
InChIKeyXRFXQRBVIXMDGU-NYDCQLBNSA-N
XLogP3.80
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.88
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione
CID 154813462
(15S)-8-[1-(4-fluorobenzoyl)piperidin-4-yl]-15-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
CID 154813778
(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
1-(4-fluorobenzoyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 18104565
(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56855022
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
(3S,7S,8aS)-7-[(3-methoxyphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461083
(4-fluorophenyl)-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 124942356
N-[(4-fluorophenyl)methyl]-2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42852023
(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
CID 154813383
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816334
[4-[[(2S)-1-(3-methoxyphenyl)propan-2-yl]amino]piperidin-1-yl]-(4-methylphenyl)methanone
CID 95127122

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CN[C@H]2C[C@H]3C(=O)N4CCC(CC4)c4nc(c(C)s4)CC(=O)NC4(CCN(C(=O)c5ccc(F)cc5)CC4)CC(=O)N3C2)c1.
What is the InChIKey of (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?
The InChIKey is XRFXQRBVIXMDGU-NYDCQLBNSA-N. The full InChI is InChI=1S/C38H45FN6O5S/c1-24-31-20-33(46)42-38(12-16-44(17-13-38)36(48)27-6-8-28(39)9-7-27)21-34(47)45-23-29(40-22-25-4-3-5-30(18-25)50-2)19-32(45)37(49)43-14-10-26(11-15-43)35(41-31)51-24/h3-9,18,26,29,32,40H,10-17,19-23H2,1-2H3,(H,42,46)/t29-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 716.88 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).