(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

C38H47FN6O5S — CID 154813778

IUPAC(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
SMILESCOc1cccc(CN[C@H]2CCCNC(=O)CN(C3CCN(C(=O)c4ccc(F)cc4)CC3)C(=O)Cc3nc(sc3C)C3CCN(CC3)C2=O)c1
InChIInChI=1S/C38H47FN6O5S/c1-25-33-22-35(47)45(30-14-19-43(20-15-30)37(48)28-8-10-29(39)11-9-28)24-34(46)40-16-4-7-32(41-23-26-5-3-6-31(21-26)50-2)38(49)44-17-12-27(13-18-44)36(42-33)51-25/h3,5-6,8-11,21,27,30,32,41H,4,7,12-20,22-24H2,1-2H3,(H,40,46)/t32-/m0/s1
InChIKeyNNXMEOZPRIVNNP-YTTGMZPUSA-N
MW718.90 g/mol
LogP4.05
Rot. Bonds6

About (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

(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 (PubChem CID 154813778) has the molecular formula C38H47FN6O5S and a molecular weight of 718.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813778
Molecular FormulaC38H47FN6O5S
Molecular Weight718.90 g/mol
Exact Mass718.33
IUPAC Name(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
SMILESCOc1cccc(CN[C@H]2CCCNC(=O)CN(C3CCN(C(=O)c4ccc(F)cc4)CC3)C(=O)Cc3nc(sc3C)C3CCN(CC3)C2=O)c1
InChIInChI=1S/C38H47FN6O5S/c1-25-33-22-35(47)45(30-14-19-43(20-15-30)37(48)28-8-10-29(39)11-9-28)24-34(46)40-16-4-7-32(41-23-26-5-3-6-31(21-26)50-2)38(49)44-17-12-27(13-18-44)36(42-33)51-25/h3,5-6,8-11,21,27,30,32,41H,4,7,12-20,22-24H2,1-2H3,(H,40,46)/t32-/m0/s1
InChIKeyNNXMEOZPRIVNNP-YTTGMZPUSA-N
XLogP4.05
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.90
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
1-(4-fluorobenzoyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 18104565
(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
CID 154813686
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 134794616
N-[(4-fluorophenyl)methyl]-2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42852023
1-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazolidin-2-one
CID 134790027
(4-fluorophenyl)-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 124942356
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816334
(4-fluorophenyl)-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91906465
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CN[C@H]2CCCNC(=O)CN(C3CCN(C(=O)c4ccc(F)cc4)CC3)C(=O)Cc3nc(sc3C)C3CCN(CC3)C2=O)c1.
What is the InChIKey of (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?
The InChIKey is NNXMEOZPRIVNNP-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H47FN6O5S/c1-25-33-22-35(47)45(30-14-19-43(20-15-30)37(48)28-8-10-29(39)11-9-28)24-34(46)40-16-4-7-32(41-23-26-5-3-6-31(21-26)50-2)38(49)44-17-12-27(13-18-44)36(42-33)51-25/h3,5-6,8-11,21,27,30,32,41H,4,7,12-20,22-24H2,1-2H3,(H,40,46)/t32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 718.90 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).