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

C30H37F4N3O4 — CID 69310505

IUPAC18-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
SMILESCCCN1CC=CCOc2cc(F)cc(c2)CC(C(O)CNCc2cccc(C(F)(F)F)c2)NC(=O)CCCC1=O
InChIInChI=1S/C30H37F4N3O4/c1-2-11-37-12-3-4-13-41-25-16-22(15-24(31)18-25)17-26(36-28(39)9-6-10-29(37)40)27(38)20-35-19-21-7-5-8-23(14-21)30(32,33)34/h3-5,7-8,14-16,18,26-27,35,38H,2,6,9-13,17,19-20H2,1H3,(H,36,39)
InChIKeyLGCOAGCCSVLCPM-UHFFFAOYSA-N
MW579.64 g/mol
LogP4.38
Rot. Bonds7

About 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

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 (PubChem CID 69310505) has the molecular formula C30H37F4N3O4 and a molecular weight of 579.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID69310505
Molecular FormulaC30H37F4N3O4
Molecular Weight579.64 g/mol
Exact Mass579.27
IUPAC Name18-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
SMILESCCCN1CC=CCOc2cc(F)cc(c2)CC(C(O)CNCc2cccc(C(F)(F)F)c2)NC(=O)CCCC1=O
InChIInChI=1S/C30H37F4N3O4/c1-2-11-37-12-3-4-13-41-25-16-22(15-24(31)18-25)17-26(36-28(39)9-6-10-29(37)40)27(38)20-35-19-21-7-5-8-23(14-21)30(32,33)34/h3-5,7-8,14-16,18,26-27,35,38H,2,6,9-13,17,19-20H2,1H3,(H,36,39)
InChIKeyLGCOAGCCSVLCPM-UHFFFAOYSA-N
XLogP4.38
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
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
(14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-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 58651020
8-fluoro-4-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-20-(1,3-oxazol-2-yl)-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione
CID 10212020
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
(14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 58584357
(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
(14S)-14-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-4-(methoxymethyl)-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 58651017
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
14-[2-[(3-ethylphenyl)methylamino]-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 10119794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CC=CCOc2cc(F)cc(c2)CC(C(O)CNCc2cccc(C(F)(F)F)c2)NC(=O)CCCC1=O.
What is the InChIKey of 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?
The InChIKey is LGCOAGCCSVLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N3O4/c1-2-11-37-12-3-4-13-41-25-16-22(15-24(31)18-25)17-26(36-28(39)9-6-10-29(37)40)27(38)20-35-19-21-7-5-8-23(14-21)30(32,33)34/h3-5,7-8,14-16,18,26-27,35,38H,2,6,9-13,17,19-20H2,1H3,(H,36,39).
What are the key properties of 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?
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 has a molecular weight of 579.64 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69310505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).