(12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione

C28H35F4N3O4S — CID 89231616

IUPAC(12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
SMILESCN1C(=O)CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cccc(C(F)(F)F)c2)NC(=O)C1CCS
InChIInChI=1S/C28H35F4N3O4S/c1-35-24(8-10-40)27(38)34-23(25(36)17-33-16-18-5-4-6-20(11-18)28(30,31)32)14-19-12-21(29)15-22(13-19)39-9-3-2-7-26(35)37/h4-6,11-13,15,23-25,33,36,40H,2-3,7-10,14,16-17H2,1H3,(H,34,38)/t23-,24?,25+/m0/s1
InChIKeyBSFXKPYEMAMHHY-QNRWSGHRSA-N
MW585.66 g/mol
LogP3.73
Rot. Bonds7

About (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione

(12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (PubChem CID 89231616) has the molecular formula C28H35F4N3O4S and a molecular weight of 585.66 g/mol. Its IUPAC name is (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione.

Molecular Properties

Compound Name(12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
PubChem CID89231616
Molecular FormulaC28H35F4N3O4S
Molecular Weight585.66 g/mol
Exact Mass585.23
IUPAC Name(12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
SMILESCN1C(=O)CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cccc(C(F)(F)F)c2)NC(=O)C1CCS
InChIInChI=1S/C28H35F4N3O4S/c1-35-24(8-10-40)27(38)34-23(25(36)17-33-16-18-5-4-6-20(11-18)28(30,31)32)14-19-12-21(29)15-22(13-19)39-9-3-2-7-26(35)37/h4-6,11-13,15,23-25,33,36,40H,2-3,7-10,14,16-17H2,1H3,(H,34,38)/t23-,24?,25+/m0/s1
InChIKeyBSFXKPYEMAMHHY-QNRWSGHRSA-N
XLogP3.73
TPSA90.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione with MolForge

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Related Compounds

17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272386
2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 71055822
12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 10279778
17-fluoro-12-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 10281250
16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 162578658
18-fluoro-14-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),4,16(20),17-tetraene-8,12-dione
CID 69310505
2-[13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 22272326
(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 71055771
2-[13-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 71055723
2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 22272335
13-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 71055720
(13S)-13-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-17-fluoro-7-propyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 58650906

Frequently Asked Questions

What is the IUPAC name of (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
The IUPAC name of (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (CID 89231616) is (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione.
What is the SMILES notation for (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
The canonical SMILES for (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione is CN1C(=O)CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cccc(C(F)(F)F)c2)NC(=O)C1CCS.
What is the InChIKey of (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
The InChIKey is BSFXKPYEMAMHHY-QNRWSGHRSA-N. The full InChI is InChI=1S/C28H35F4N3O4S/c1-35-24(8-10-40)27(38)34-23(25(36)17-33-16-18-5-4-6-20(11-18)28(30,31)32)14-19-12-21(29)15-22(13-19)39-9-3-2-7-26(35)37/h4-6,11-13,15,23-25,33,36,40H,2-3,7-10,14,16-17H2,1H3,(H,34,38)/t23-,24?,25+/m0/s1.
What are the key properties of (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
(12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione has a molecular weight of 585.66 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione is sourced from PubChem (CID 89231616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).