tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

C39H54FN9O5 — CID 176774003

About tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 176774003) has the molecular formula C39H54FN9O5 and a molecular weight of 747.92 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 176774003
• Molecular Formula: C39H54FN9O5
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.42
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c1nc(N3CCNC(=O)C3)nn21
• InChI: InChI=1S/C39H54FN9O5/c1-25-18-46(30(19-44-14-15-53-23-26(44)2)20-47(25)37(52)54-38(3,4)5)22-33(51)48-24-39(6,7)34-31(48)17-28(16-27-8-10-29(40)11-9-27)35-42-36(43-49(34)35)45-13-12-41-32(50)21-45/h8-11,17,25-26,30H,12-16,18-24H2,1-7H3,(H,41,50)/t25-,26-,30+/m1/s1
• InChIKey: QKTDDCAQHCDZDG-MQNCWCGJSA-N
• XLogP: 3.05
• TPSA: 128.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (CID 176774003) is tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c1nc(N3CCNC(=O)C3)nn21.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is QKTDDCAQHCDZDG-MQNCWCGJSA-N. The full InChI is InChI=1S/C39H54FN9O5/c1-25-18-46(30(19-44-14-15-53-23-26(44)2)20-47(25)37(52)54-38(3,4)5)22-33(51)48-24-39(6,7)34-31(48)17-28(16-27-8-10-29(40)11-9-27)35-42-36(43-49(34)35)45-13-12-41-32(50)21-45/h8-11,17,25-26,30H,12-16,18-24H2,1-7H3,(H,41,50)/t25-,26-,30+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 747.92 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176774003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).