tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C24H30ClFN6O4 — CID 177333994

IUPACtert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
SMILESC[C@@H]1Oc2nc(Cl)c(F)c(NCc3cn(C)cn3)c2C(=O)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClFN6O4/c1-12-19-15-7-6-14(32(15)23(34)36-24(2,3)4)10-31(19)22(33)16-18(17(26)20(25)29-21(16)35-12)27-8-13-9-30(5)11-28-13/h9,11-12,14-15,19H,6-8,10H2,1-5H3,(H,27,29)/t12-,14+,15-,19+/m0/s1
InChIKeyLAORDNPQBWHIJJ-OUFKLWKOSA-N
MW520.99 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333994) has the molecular formula C24H30ClFN6O4 and a molecular weight of 520.99 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
PubChem CID177333994
Molecular FormulaC24H30ClFN6O4
Molecular Weight520.99 g/mol
Exact Mass520.20
IUPAC Nametert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
SMILESC[C@@H]1Oc2nc(Cl)c(F)c(NCc3cn(C)cn3)c2C(=O)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClFN6O4/c1-12-19-15-7-6-14(32(15)23(34)36-24(2,3)4)10-31(19)22(33)16-18(17(26)20(25)29-21(16)35-12)27-8-13-9-30(5)11-28-13/h9,11-12,14-15,19H,6-8,10H2,1-5H3,(H,27,29)/t12-,14+,15-,19+/m0/s1
InChIKeyLAORDNPQBWHIJJ-OUFKLWKOSA-N
XLogP3.59
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333857
tert-butyl (4R,7S,8S,9S)-13,14-dichloro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 170357180
tert-butyl (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333641
tert-butyl (4R,7S,9S)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 170677304
tert-butyl (4R,7S)-13-chloro-9-ethyl-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 176778360
tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
CID 169315615
tert-butyl (4R,7S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 170677303
tert-butyl (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 170594481
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315237
tert-butyl (4R,7S,8S,9S)-13-[3-amino-4,5-difluoro-2-iodo-6-(trifluoromethyl)phenyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 170594309
tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 170594804
tert-butyl (4R,7S,8S)-13-chloro-14-fluoro-4,9,16,17-tetramethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 178163610

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333994) is tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is C[C@@H]1Oc2nc(Cl)c(F)c(NCc3cn(C)cn3)c2C(=O)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The InChIKey is LAORDNPQBWHIJJ-OUFKLWKOSA-N. The full InChI is InChI=1S/C24H30ClFN6O4/c1-12-19-15-7-6-14(32(15)23(34)36-24(2,3)4)10-31(19)22(33)16-18(17(26)20(25)29-21(16)35-12)27-8-13-9-30(5)11-28-13/h9,11-12,14-15,19H,6-8,10H2,1-5H3,(H,27,29)/t12-,14+,15-,19+/m0/s1.
What are the key properties of tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate has a molecular weight of 520.99 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3S,14R)-7-chloro-8-fluoro-3-methyl-9-[(1-methylimidazol-4-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is sourced from PubChem (CID 177333994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).