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

C32H44FN3O5 — CID 10120676

IUPAC14-[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
SMILESCCc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCCCCNC(=O)CCC(COC)C(=O)N3)CC2)c1
InChIInChI=1S/C32H44FN3O5/c1-3-22-7-6-8-25(15-22)32(11-12-32)35-20-29(37)28-18-23-16-26(33)19-27(17-23)41-14-5-4-13-34-30(38)10-9-24(21-40-2)31(39)36-28/h6-8,15-17,19,24,28-29,35,37H,3-5,9-14,18,20-21H2,1-2H3,(H,34,38)(H,36,39)
InChIKeyPGNZBDMERKTRMZ-UHFFFAOYSA-N
MW569.72 g/mol
LogP3.39
Rot. Bonds8

About 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

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 (PubChem CID 10120676) has the molecular formula C32H44FN3O5 and a molecular weight of 569.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID10120676
Molecular FormulaC32H44FN3O5
Molecular Weight569.72 g/mol
Exact Mass569.33
IUPAC Name14-[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
SMILESCCc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCCCCNC(=O)CCC(COC)C(=O)N3)CC2)c1
InChIInChI=1S/C32H44FN3O5/c1-3-22-7-6-8-25(15-22)32(11-12-32)35-20-29(37)28-18-23-16-26(33)19-27(17-23)41-14-5-4-13-34-30(38)10-9-24(21-40-2)31(39)36-28/h6-8,15-17,19,24,28-29,35,37H,3-5,9-14,18,20-21H2,1-2H3,(H,34,38)(H,36,39)
InChIKeyPGNZBDMERKTRMZ-UHFFFAOYSA-N
XLogP3.39
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(3S)-3-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-6-prop-2-ynyl-15-oxa-4,10-diazatricyclo[14.3.1.06,8]icosa-1(20),16,18-triene-5,9-dione
CID 163595430
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
(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
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
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
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCCCCNC(=O)CCC(COC)C(=O)N3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is PGNZBDMERKTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O5/c1-3-22-7-6-8-25(15-22)32(11-12-32)35-20-29(37)28-18-23-16-26(33)19-27(17-23)41-14-5-4-13-34-30(38)10-9-24(21-40-2)31(39)36-28/h6-8,15-17,19,24,28-29,35,37H,3-5,9-14,18,20-21H2,1-2H3,(H,34,38)(H,36,39).
What are the key properties of 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?
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 has a molecular weight of 569.72 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10120676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).