tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate

C35H39Cl2FN6O5 — CID 170375288

IUPACtert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate
SMILESCCc1cncc(CC)c1-n1c(=O)c2c(c3cc(C)n(-c4c(N)c(Cl)cc(Cl)c4F)c(=O)c31)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CCO2
InChIInChI=1S/C35H39Cl2FN6O5/c1-7-19-15-40-16-20(8-2)27(19)44-29-22(13-18(3)43(32(29)45)30-25(38)23(36)14-24(37)26(30)39)28-31(33(44)46)48-12-9-21-17-41(10-11-42(21)28)34(47)49-35(4,5)6/h13-16,21H,7-12,17,39H2,1-6H3/t21-/m0/s1
InChIKeyUNAXIDIINDGPOH-NRFANRHFSA-N
MW713.64 g/mol
LogP6.21
Rot. Bonds4

About tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate

tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate (PubChem CID 170375288) has the molecular formula C35H39Cl2FN6O5 and a molecular weight of 713.64 g/mol. Its IUPAC name is tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate
PubChem CID170375288
Molecular FormulaC35H39Cl2FN6O5
Molecular Weight713.64 g/mol
Exact Mass712.23
IUPAC Nametert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate
SMILESCCc1cncc(CC)c1-n1c(=O)c2c(c3cc(C)n(-c4c(N)c(Cl)cc(Cl)c4F)c(=O)c31)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CCO2
InChIInChI=1S/C35H39Cl2FN6O5/c1-7-19-15-40-16-20(8-2)27(19)44-29-22(13-18(3)43(32(29)45)30-25(38)23(36)14-24(37)26(30)39)28-31(33(44)46)48-12-9-21-17-41(10-11-42(21)28)34(47)49-35(4,5)6/h13-16,21H,7-12,17,39H2,1-6H3/t21-/m0/s1
InChIKeyUNAXIDIINDGPOH-NRFANRHFSA-N
XLogP6.21
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate with MolForge

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Related Compounds

16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one
CID 166036505
(7S)-16-[(5R,6S)-6-amino-3,5-dichloro-2-fluorocyclohex-2-en-1-yl]-13-(3,5-diethyl-4-pyridinyl)-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-12,15-dione
CID 170376206
tert-butyl (7R)-13-bromo-12-chloro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene-5-carboxylate
CID 142468982
tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate
CID 156507637
tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694982
tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
tert-butyl (11R)-4-amino-6-chloro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820991
8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate
CID 66605718
tert-butyl (4aS,6S)-8-chloro-10-fluoro-6-(hydroxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
CID 135384920
tert-butyl (11R)-4-amino-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821124
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate?
The IUPAC name of tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate (CID 170375288) is tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate is CCc1cncc(CC)c1-n1c(=O)c2c(c3cc(C)n(-c4c(N)c(Cl)cc(Cl)c4F)c(=O)c31)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CCO2.
What is the InChIKey of tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate?
The InChIKey is UNAXIDIINDGPOH-NRFANRHFSA-N. The full InChI is InChI=1S/C35H39Cl2FN6O5/c1-7-19-15-40-16-20(8-2)27(19)44-29-22(13-18(3)43(32(29)45)30-25(38)23(36)14-24(37)26(30)39)28-31(33(44)46)48-12-9-21-17-41(10-11-42(21)28)34(47)49-35(4,5)6/h13-16,21H,7-12,17,39H2,1-6H3/t21-/m0/s1.
What are the key properties of tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate?
tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate has a molecular weight of 713.64 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate is sourced from PubChem (CID 170375288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).