tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C34H40ClFN6O4 — CID 167849295

IUPACtert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1c1cn(-c2ccccc2CCC(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)nn1
InChIInChI=1S/C34H40ClFN6O4/c1-20-30(42(34(5,6)45-20)32(44)46-33(2,3)4)25-19-41(38-37-25)26-11-9-8-10-21(26)12-15-28(43)40-17-16-27-23(18-40)22-13-14-24(35)29(36)31(22)39(27)7/h8-11,13-14,19-20,30H,12,15-18H2,1-7H3/t20-,30+/m1/s1
InChIKeyLHCMWFXTOKDQOT-KEEVHDRGSA-N
MW651.18 g/mol
LogP6.50
Rot. Bonds5

About tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 167849295) has the molecular formula C34H40ClFN6O4 and a molecular weight of 651.18 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID167849295
Molecular FormulaC34H40ClFN6O4
Molecular Weight651.18 g/mol
Exact Mass650.28
IUPAC Nametert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1c1cn(-c2ccccc2CCC(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)nn1
InChIInChI=1S/C34H40ClFN6O4/c1-20-30(42(34(5,6)45-20)32(44)46-33(2,3)4)25-19-41(38-37-25)26-11-9-8-10-21(26)12-15-28(43)40-17-16-27-23(18-40)22-13-14-24(35)29(36)31(22)39(27)7/h8-11,13-14,19-20,30H,12,15-18H2,1-7H3/t20-,30+/m1/s1
InChIKeyLHCMWFXTOKDQOT-KEEVHDRGSA-N
XLogP6.50
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.18
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166354079
1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
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CID 67986818
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CID 147265050
4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556
tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 166352155
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
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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
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658
N-[(2-chlorophenyl)methyl]-4-[1-methyl-3-(morpholine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 167849295) is tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1c1cn(-c2ccccc2CCC(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)nn1.
What is the InChIKey of tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LHCMWFXTOKDQOT-KEEVHDRGSA-N. The full InChI is InChI=1S/C34H40ClFN6O4/c1-20-30(42(34(5,6)45-20)32(44)46-33(2,3)4)25-19-41(38-37-25)26-11-9-8-10-21(26)12-15-28(43)40-17-16-27-23(18-40)22-13-14-24(35)29(36)31(22)39(27)7/h8-11,13-14,19-20,30H,12,15-18H2,1-7H3/t20-,30+/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 651.18 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 167849295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).