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

C33H46FN3O4 — CID 10166739

IUPAC14-[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
SMILESCCCC1CCNC(=O)CCCC(=O)NC(C(O)CNC2(c3cccc(CC)c3)CC2)Cc2cc(F)cc(c2)OC1
InChIInChI=1S/C33H46FN3O4/c1-3-7-24-12-15-35-31(39)10-6-11-32(40)37-29(19-25-17-27(34)20-28(18-25)41-22-24)30(38)21-36-33(13-14-33)26-9-5-8-23(4-2)16-26/h5,8-9,16-18,20,24,29-30,36,38H,3-4,6-7,10-15,19,21-22H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyUPXCKCHWKQPDRD-UHFFFAOYSA-N
MW567.75 g/mol
LogP4.54
Rot. Bonds8

About 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

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 (PubChem CID 10166739) has the molecular formula C33H46FN3O4 and a molecular weight of 567.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID10166739
Molecular FormulaC33H46FN3O4
Molecular Weight567.75 g/mol
Exact Mass567.35
IUPAC Name14-[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
SMILESCCCC1CCNC(=O)CCCC(=O)NC(C(O)CNC2(c3cccc(CC)c3)CC2)Cc2cc(F)cc(c2)OC1
InChIInChI=1S/C33H46FN3O4/c1-3-7-24-12-15-35-31(39)10-6-11-32(40)37-29(19-25-17-27(34)20-28(18-25)41-22-24)30(38)21-36-33(13-14-33)26-9-5-8-23(4-2)16-26/h5,8-9,16-18,20,24,29-30,36,38H,3-4,6-7,10-15,19,21-22H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyUPXCKCHWKQPDRD-UHFFFAOYSA-N
XLogP4.54
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.75
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1CCNC(=O)CCCC(=O)NC(C(O)CNC2(c3cccc(CC)c3)CC2)Cc2cc(F)cc(c2)OC1.
What is the InChIKey of 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?
The InChIKey is UPXCKCHWKQPDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O4/c1-3-7-24-12-15-35-31(39)10-6-11-32(40)37-29(19-25-17-27(34)20-28(18-25)41-22-24)30(38)21-36-33(13-14-33)26-9-5-8-23(4-2)16-26/h5,8-9,16-18,20,24,29-30,36,38H,3-4,6-7,10-15,19,21-22H2,1-2H3,(H,35,39)(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 567.75 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10166739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).