(3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione

C42H46F5N9O5 — CID 170585864

IUPAC(3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3ccc(N4CCC(CN5CCC(F)(C(=O)N6CCN7c8cc(-c9cc(F)cc(F)c9O)nnc8NC[C@]7(C(F)F)C6)CC5)CC4)cc3C3OC32)C(=O)N1
InChIInChI=1S/C42H46F5N9O5/c43-25-15-28(34(58)29(44)16-25)30-18-32-36(51-50-30)48-21-42(39(45)46)22-54(13-14-56(32)42)40(60)41(47)7-11-52(12-8-41)19-23-5-9-53(10-6-23)26-2-1-24-20-55(38-35(61-38)27(24)17-26)31-3-4-33(57)49-37(31)59/h1-2,15-18,23,31,35,38-39,58H,3-14,19-22H2,(H,48,51)(H,49,57,59)/t31-,35?,38?,42+/m0/s1
InChIKeyUIGUCACEGXPWHW-IOAMFNDYSA-N
MW851.88 g/mol
LogP3.94
Rot. Bonds7

About (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione (PubChem CID 170585864) has the molecular formula C42H46F5N9O5 and a molecular weight of 851.88 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione
PubChem CID170585864
Molecular FormulaC42H46F5N9O5
Molecular Weight851.88 g/mol
Exact Mass851.35
IUPAC Name(3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3ccc(N4CCC(CN5CCC(F)(C(=O)N6CCN7c8cc(-c9cc(F)cc(F)c9O)nnc8NC[C@]7(C(F)F)C6)CC5)CC4)cc3C3OC32)C(=O)N1
InChIInChI=1S/C42H46F5N9O5/c43-25-15-28(34(58)29(44)16-25)30-18-32-36(51-50-30)48-21-42(39(45)46)22-54(13-14-56(32)42)40(60)41(47)7-11-52(12-8-41)19-23-5-9-53(10-6-23)26-2-1-24-20-55(38-35(61-38)27(24)17-26)31-3-4-33(57)49-37(31)59/h1-2,15-18,23,31,35,38-39,58H,3-14,19-22H2,(H,48,51)(H,49,57,59)/t31-,35?,38?,42+/m0/s1
InChIKeyUIGUCACEGXPWHW-IOAMFNDYSA-N
XLogP3.94
TPSA150.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.88
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione (CID 170585864) is (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3ccc(N4CCC(CN5CCC(F)(C(=O)N6CCN7c8cc(-c9cc(F)cc(F)c9O)nnc8NC[C@]7(C(F)F)C6)CC5)CC4)cc3C3OC32)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione?
The InChIKey is UIGUCACEGXPWHW-IOAMFNDYSA-N. The full InChI is InChI=1S/C42H46F5N9O5/c43-25-15-28(34(58)29(44)16-25)30-18-32-36(51-50-30)48-21-42(39(45)46)22-54(13-14-56(32)42)40(60)41(47)7-11-52(12-8-41)19-23-5-9-53(10-6-23)26-2-1-24-20-55(38-35(61-38)27(24)17-26)31-3-4-33(57)49-37(31)59/h1-2,15-18,23,31,35,38-39,58H,3-14,19-22H2,(H,48,51)(H,49,57,59)/t31-,35?,38?,42+/m0/s1.
What are the key properties of (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione has a molecular weight of 851.88 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[[4-[(10R)-4-(3,5-difluoro-2-hydroxyphenyl)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170585864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).