3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C39H42F3N7O3 — CID 167190702

IUPAC3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESC[C@@]12Cc3[nH]nc(-c4cc5cc(F)c(C(=O)N6CCN(CC7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)cc5[nH]4)c3C(C1)C2(F)F
InChIInChI=1S/C39H42F3N7O3/c1-38-19-28(39(38,41)42)34-32(20-38)45-46-35(34)31-17-24-16-29(40)27(18-30(24)43-31)37(52)49-14-12-47(13-15-49)21-22-8-10-48(11-9-22)25-4-2-23(3-5-25)26-6-7-33(50)44-36(26)51/h2-5,16-18,22,26,28,43H,6-15,19-21H2,1H3,(H,45,46)(H,44,50,51)/t26?,28?,38-/m0/s1
InChIKeyUOIAUAJUFNIQRC-HRYFYIOWSA-N
MW713.81 g/mol
LogP5.58
Rot. Bonds6

About 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 167190702) has the molecular formula C39H42F3N7O3 and a molecular weight of 713.81 g/mol. Its IUPAC name is 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID167190702
Molecular FormulaC39H42F3N7O3
Molecular Weight713.81 g/mol
Exact Mass713.33
IUPAC Name3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESC[C@@]12Cc3[nH]nc(-c4cc5cc(F)c(C(=O)N6CCN(CC7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)cc5[nH]4)c3C(C1)C2(F)F
InChIInChI=1S/C39H42F3N7O3/c1-38-19-28(39(38,41)42)34-32(20-38)45-46-35(34)31-17-24-16-29(40)27(18-30(24)43-31)37(52)49-14-12-47(13-15-49)21-22-8-10-48(11-9-22)25-4-2-23(3-5-25)26-6-7-33(50)44-36(26)51/h2-5,16-18,22,26,28,43H,6-15,19-21H2,1H3,(H,45,46)(H,44,50,51)/t26?,28?,38-/m0/s1
InChIKeyUOIAUAJUFNIQRC-HRYFYIOWSA-N
XLogP5.58
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 175819388
3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112652
3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112412
1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione
CID 167474722
5-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
CID 166113911
3-[6-[4-[[2-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112357
N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide
CID 166113165
3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166113422
3-[4-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630584
[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 167190746
3-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione;hydrochloride
CID 178081993
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 167190702) is 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is C[C@@]12Cc3[nH]nc(-c4cc5cc(F)c(C(=O)N6CCN(CC7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)cc5[nH]4)c3C(C1)C2(F)F.
What is the InChIKey of 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is UOIAUAJUFNIQRC-HRYFYIOWSA-N. The full InChI is InChI=1S/C39H42F3N7O3/c1-38-19-28(39(38,41)42)34-32(20-38)45-46-35(34)31-17-24-16-29(40)27(18-30(24)43-31)37(52)49-14-12-47(13-15-49)21-22-8-10-48(11-9-22)25-4-2-23(3-5-25)26-6-7-33(50)44-36(26)51/h2-5,16-18,22,26,28,43H,6-15,19-21H2,1H3,(H,45,46)(H,44,50,51)/t26?,28?,38-/m0/s1.
What are the key properties of 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 713.81 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167190702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).