8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid

C32H41FN6O4 — CID 176773635

IUPAC8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(C(=O)O)cn32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIInChI=1S/C32H41FN6O4/c1-20-14-37(25(13-34-20)15-36-9-10-43-18-21(36)2)17-28(40)39-19-32(3,4)29-27(39)12-23(11-22-5-7-24(33)8-6-22)30-35-26(31(41)42)16-38(29)30/h5-8,12,16,20-21,25,34H,9-11,13-15,17-19H2,1-4H3,(H,41,42)/t20-,21-,25-/m1/s1
InChIKeyCQPCZBYWWAGZEI-DNRQZRRGSA-N
MW592.72 g/mol
LogP2.77
Rot. Bonds7

About 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid

8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid (PubChem CID 176773635) has the molecular formula C32H41FN6O4 and a molecular weight of 592.72 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid
PubChem CID176773635
Molecular FormulaC32H41FN6O4
Molecular Weight592.72 g/mol
Exact Mass592.32
IUPAC Name8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(C(=O)O)cn32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIInChI=1S/C32H41FN6O4/c1-20-14-37(25(13-34-20)15-36-9-10-43-18-21(36)2)17-28(40)39-19-32(3,4)29-27(39)12-23(11-22-5-7-24(33)8-6-22)30-35-26(31(41)42)16-38(29)30/h5-8,12,16,20-21,25,34H,9-11,13-15,17-19H2,1-4H3,(H,41,42)/t20-,21-,25-/m1/s1
InChIKeyCQPCZBYWWAGZEI-DNRQZRRGSA-N
XLogP2.77
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

1-[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1-phenylcyclopentyl)methyl]methanamine
CID 16192410
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(6-morpholinopyridin-3-yl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54585520
US9718828, Example, 300
CID 71223043
US9884868, Example 179''
CID 122510400
US9884868, Example 291''
CID 122510425
US9884868, Example 274C''
CID 122510556
US9884868, Example 152''
CID 122510610
US9884868, Example 178''
CID 122510773
(S)-3-amino-5-(4-fluorophenyl)-6-(3-methylimidazo[1,2-a]pyridin-6-yl)-N-((1-methylpyrrolidin-2-yl)methyl) pyrazine-2-carboxamide
CID 146380246
(R)-3-amino-5-(4-fluorophenyl)-6-(3-methylimidazo[1,2-a]pyridin-6-yl)-N-((1-methylpyrrolidin-2-yl)methyl) pyrazine-2-carboxamide
CID 146380337
US11814384, Example 67
CID 169077530
US11814384, Example 140
CID 169077805

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid (CID 176773635) is 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(C(=O)O)cn32)[C@@H](CN2CCOC[C@H]2C)CN1.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
The InChIKey is CQPCZBYWWAGZEI-DNRQZRRGSA-N. The full InChI is InChI=1S/C32H41FN6O4/c1-20-14-37(25(13-34-20)15-36-9-10-43-18-21(36)2)17-28(40)39-19-32(3,4)29-27(39)12-23(11-22-5-7-24(33)8-6-22)30-35-26(31(41)42)16-38(29)30/h5-8,12,16,20-21,25,34H,9-11,13-15,17-19H2,1-4H3,(H,41,42)/t20-,21-,25-/m1/s1.
What are the key properties of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid?
8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid has a molecular weight of 592.72 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 176773635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).