(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

C30H32Cl2F4N6O3 — CID 170376206

IUPAC(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
SMILESCCc1cncc(CC)c1-n1c(=O)c2c(c3cc(C(F)(F)F)n(C4C(F)=C(Cl)C[C@@H](Cl)[C@H]4N)c(=O)c31)N1CCNC[C@@H]1CCO2
InChIInChI=1S/C30H32Cl2F4N6O3/c1-3-14-11-39-12-15(4-2)23(14)42-25-17(24-27(29(42)44)45-8-5-16-13-38-6-7-40(16)24)9-20(30(34,35)36)41(28(25)43)26-21(33)18(31)10-19(32)22(26)37/h9,11-12,16,19,22,26,38H,3-8,10,13,37H2,1-2H3/t16-,19+,22+,26?/m0/s1
InChIKeyODQCKBNNJHCPSE-JURUYYQFSA-N
MW671.52 g/mol
LogP4.55
Rot. Bonds4

About (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

(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 (PubChem CID 170376206) has the molecular formula C30H32Cl2F4N6O3 and a molecular weight of 671.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170376206
Molecular FormulaC30H32Cl2F4N6O3
Molecular Weight671.52 g/mol
Exact Mass670.18
IUPAC Name(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
SMILESCCc1cncc(CC)c1-n1c(=O)c2c(c3cc(C(F)(F)F)n(C4C(F)=C(Cl)C[C@@H](Cl)[C@H]4N)c(=O)c31)N1CCNC[C@@H]1CCO2
InChIInChI=1S/C30H32Cl2F4N6O3/c1-3-14-11-39-12-15(4-2)23(14)42-25-17(24-27(29(42)44)45-8-5-16-13-38-6-7-40(16)24)9-20(30(34,35)36)41(28(25)43)26-21(33)18(31)10-19(32)22(26)37/h9,11-12,16,19,22,26,38H,3-8,10,13,37H2,1-2H3/t16-,19+,22+,26?/m0/s1
InChIKeyODQCKBNNJHCPSE-JURUYYQFSA-N
XLogP4.55
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cncc(CC)c1-n1c(=O)c2c(c3cc(C(F)(F)F)n(C4C(F)=C(Cl)C[C@@H](Cl)[C@H]4N)c(=O)c31)N1CCNC[C@@H]1CCO2.
What is the InChIKey of (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?
The InChIKey is ODQCKBNNJHCPSE-JURUYYQFSA-N. The full InChI is InChI=1S/C30H32Cl2F4N6O3/c1-3-14-11-39-12-15(4-2)23(14)42-25-17(24-27(29(42)44)45-8-5-16-13-38-6-7-40(16)24)9-20(30(34,35)36)41(28(25)43)26-21(33)18(31)10-19(32)22(26)37/h9,11-12,16,19,22,26,38H,3-8,10,13,37H2,1-2H3/t16-,19+,22+,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 671.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170376206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).