tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C31H34ClF3N6O4 — CID 178031945

IUPACtert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCc1cnc2c(n1)c(=O)c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c1n2[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@@H]1C
InChIInChI=1S/C31H34ClF3N6O4/c1-15-12-22(28(43)38-19-7-6-17(13-18(19)32)31(33,34)35)41-24(15)25(26(42)23-27(41)36-14-16(2)37-23)39-10-11-40(21-9-8-20(21)39)29(44)45-30(3,4)5/h6-7,13-15,20-22H,8-12H2,1-5H3,(H,38,43)/t15-,20-,21-,22-/m0/s1
InChIKeyZWBCEXHOCDSDIX-JNHSIYEJSA-N
MW647.10 g/mol
LogP6.05
Rot. Bonds3

About tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 178031945) has the molecular formula C31H34ClF3N6O4 and a molecular weight of 647.10 g/mol. Its IUPAC name is tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
PubChem CID178031945
Molecular FormulaC31H34ClF3N6O4
Molecular Weight647.10 g/mol
Exact Mass646.23
IUPAC Nametert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCc1cnc2c(n1)c(=O)c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c1n2[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@@H]1C
InChIInChI=1S/C31H34ClF3N6O4/c1-15-12-22(28(43)38-19-7-6-17(13-18(19)32)31(33,34)35)41-24(15)25(26(42)23-27(41)36-14-16(2)37-23)39-10-11-40(21-9-8-20(21)39)29(44)45-30(3,4)5/h6-7,13-15,20-22H,8-12H2,1-5H3,(H,38,43)/t15-,20-,21-,22-/m0/s1
InChIKeyZWBCEXHOCDSDIX-JNHSIYEJSA-N
XLogP6.05
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.10
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

(7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide
CID 178031815
tert-butyl 5-[2-bromo-5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 172629741
tert-butyl (1S,6S)-5-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-ethyl-3-methylsulfanyl-5-oxopyrido[3,2-e][1,2,4]triazin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 172629695
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629722
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2,3-dimethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629899
tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
CID 178022103
tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 177182101
tert-butyl (3S)-4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-3-(dimethylamino)-7-ethyl-5-oxopyrido[3,2-e][1,2,4]triazin-6-yl]-3-methylpiperazine-1-carboxylate
CID 172629644
2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 175680385
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629443
N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 177182042
tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate
CID 172629418

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 178031945) is tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is Cc1cnc2c(n1)c(=O)c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c1n2[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@@H]1C.
What is the InChIKey of tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is ZWBCEXHOCDSDIX-JNHSIYEJSA-N. The full InChI is InChI=1S/C31H34ClF3N6O4/c1-15-12-22(28(43)38-19-7-6-17(13-18(19)32)31(33,34)35)41-24(15)25(26(42)23-27(41)36-14-16(2)37-23)39-10-11-40(21-9-8-20(21)39)29(44)45-30(3,4)5/h6-7,13-15,20-22H,8-12H2,1-5H3,(H,38,43)/t15-,20-,21-,22-/m0/s1.
What are the key properties of tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 647.10 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 178031945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).