tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

C29H36FN5O3 — CID 67988842

IUPACtert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCC1Cc2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)nc3n2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36FN5O3/c1-19-16-24-23(17-35(19)28(37)38-29(2,3)4)22-10-11-25(31-27(22)32(24)5)34-15-14-33(18-26(34)36)13-12-20-6-8-21(30)9-7-20/h6-11,19H,12-18H2,1-5H3
InChIKeyRXLRGEGORUWEDO-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (PubChem CID 67988842) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
PubChem CID67988842
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Nametert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCC1Cc2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)nc3n2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36FN5O3/c1-19-16-24-23(17-35(19)28(37)38-29(2,3)4)22-10-11-25(31-27(22)32(24)5)34-15-14-33(18-26(34)36)13-12-20-6-8-21(30)9-7-20/h6-11,19H,12-18H2,1-5H3
InChIKeyRXLRGEGORUWEDO-UHFFFAOYSA-N
XLogP4.29
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methyl-7-[2-oxo-4-(2-phenylethyl)piperazin-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67986818
tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 66873906
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride
CID 66874711
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
CID 66874766
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757300
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (CID 67988842) is tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is CC1Cc2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)nc3n2C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The InChIKey is RXLRGEGORUWEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-19-16-24-23(17-35(19)28(37)38-29(2,3)4)22-10-11-25(31-27(22)32(24)5)34-15-14-33(18-26(34)36)13-12-20-6-8-21(30)9-7-20/h6-11,19H,12-18H2,1-5H3.
What are the key properties of tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is sourced from PubChem (CID 67988842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).