(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

C31H35F4N3O4 — CID 59125104

IUPAC(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESC#CC[C@@H]1NC(=O)CCCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)NC1=O
InChIInChI=1S/C31H35F4N3O4/c1-2-7-25-29(41)38-26(16-20-14-23(32)18-24(15-20)42-13-5-3-4-10-28(40)37-25)27(39)19-36-30(11-12-30)21-8-6-9-22(17-21)31(33,34)35/h1,6,8-9,14-15,17-18,25-27,36,39H,3-5,7,10-13,16,19H2,(H,37,40)(H,38,41)/t25-,26-,27+/m0/s1
InChIKeyANLNHOZQZBZLSJ-GMQQYTKMSA-N
MW589.63 g/mol
LogP3.97
Rot. Bonds6

About (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (PubChem CID 59125104) has the molecular formula C31H35F4N3O4 and a molecular weight of 589.63 g/mol. Its IUPAC name is (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

Molecular Properties

Compound Name(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
PubChem CID59125104
Molecular FormulaC31H35F4N3O4
Molecular Weight589.63 g/mol
Exact Mass589.26
IUPAC Name(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESC#CC[C@@H]1NC(=O)CCCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)NC1=O
InChIInChI=1S/C31H35F4N3O4/c1-2-7-25-29(41)38-26(16-20-14-23(32)18-24(15-20)42-13-5-3-4-10-28(40)37-25)27(39)19-36-30(11-12-30)21-8-6-9-22(17-21)31(33,34)35/h1,6,8-9,14-15,17-18,25-27,36,39H,3-5,7,10-13,16,19H2,(H,37,40)(H,38,41)/t25-,26-,27+/m0/s1
InChIKeyANLNHOZQZBZLSJ-GMQQYTKMSA-N
XLogP3.97
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione with MolForge

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Related Compounds

12-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 22272344
13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 10279041
(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 89231611
(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-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 89231654
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
13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272358
(14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 58651049
12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 22272348
(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 89231573
14-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 10120676
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
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

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The IUPAC name of (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (CID 59125104) is (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.
What is the SMILES notation for (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The canonical SMILES for (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is C#CC[C@@H]1NC(=O)CCCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)NC1=O.
What is the InChIKey of (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The InChIKey is ANLNHOZQZBZLSJ-GMQQYTKMSA-N. The full InChI is InChI=1S/C31H35F4N3O4/c1-2-7-25-29(41)38-26(16-20-14-23(32)18-24(15-20)42-13-5-3-4-10-28(40)37-25)27(39)19-36-30(11-12-30)21-8-6-9-22(17-21)31(33,34)35/h1,6,8-9,14-15,17-18,25-27,36,39H,3-5,7,10-13,16,19H2,(H,37,40)(H,38,41)/t25-,26-,27+/m0/s1.
What are the key properties of (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione has a molecular weight of 589.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is sourced from PubChem (CID 59125104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).