(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

C35H50FN3O5 — CID 58651017

IUPAC(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
SMILESCCCN1CCC(COC)COc2cc(F)cc(c2)C[C@@H]([C@H](O)CNC2(c3cccc(CC)c3)CC2)NC(=O)CCCC1=O
InChIInChI=1S/C35H50FN3O5/c1-4-15-39-16-12-26(23-43-3)24-44-30-19-27(18-29(36)21-30)20-31(38-33(41)10-7-11-34(39)42)32(40)22-37-35(13-14-35)28-9-6-8-25(5-2)17-28/h6,8-9,17-19,21,26,31-32,37,40H,4-5,7,10-16,20,22-24H2,1-3H3,(H,38,41)/t26?,31-,32+/m0/s1
InChIKeyVDLWOCHRUXNXJU-CNRBWZLCSA-N
MW611.80 g/mol
LogP4.51
Rot. Bonds10

About (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

(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 (PubChem CID 58651017) has the molecular formula C35H50FN3O5 and a molecular weight of 611.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58651017
Molecular FormulaC35H50FN3O5
Molecular Weight611.80 g/mol
Exact Mass611.37
IUPAC Name(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
SMILESCCCN1CCC(COC)COc2cc(F)cc(c2)C[C@@H]([C@H](O)CNC2(c3cccc(CC)c3)CC2)NC(=O)CCCC1=O
InChIInChI=1S/C35H50FN3O5/c1-4-15-39-16-12-26(23-43-3)24-44-30-19-27(18-29(36)21-30)20-31(38-33(41)10-7-11-34(39)42)32(40)22-37-35(13-14-35)28-9-6-8-25(5-2)17-28/h6,8-9,17-19,21,26,31-32,37,40H,4-5,7,10-16,20,22-24H2,1-3H3,(H,38,41)/t26?,31-,32+/m0/s1
InChIKeyVDLWOCHRUXNXJU-CNRBWZLCSA-N
XLogP4.51
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.80
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

14-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-4-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 10166739
(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
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
13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22046547
(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-[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
(3S)-3-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-10-propyl-6-prop-2-ynyl-15-oxa-4,10-diazatricyclo[14.3.1.06,8]icosa-1(20),16,18-triene-5,9-dione
CID 163732587
(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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1CCC(COC)COc2cc(F)cc(c2)C[C@@H]([C@H](O)CNC2(c3cccc(CC)c3)CC2)NC(=O)CCCC1=O.
What is the InChIKey of (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?
The InChIKey is VDLWOCHRUXNXJU-CNRBWZLCSA-N. The full InChI is InChI=1S/C35H50FN3O5/c1-4-15-39-16-12-26(23-43-3)24-44-30-19-27(18-29(36)21-30)20-31(38-33(41)10-7-11-34(39)42)32(40)22-37-35(13-14-35)28-9-6-8-25(5-2)17-28/h6,8-9,17-19,21,26,31-32,37,40H,4-5,7,10-16,20,22-24H2,1-3H3,(H,38,41)/t26?,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.80 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58651017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).