(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

C30H42FN3O4 — CID 58650906

IUPAC(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
SMILESCCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cccc(CC)c2)NC(=O)CCC1=O
InChIInChI=1S/C30H42FN3O4/c1-3-12-34-13-5-6-14-38-26-17-24(16-25(31)19-26)18-27(33-29(36)10-11-30(34)37)28(35)21-32-20-23-9-7-8-22(4-2)15-23/h7-9,15-17,19,27-28,32,35H,3-6,10-14,18,20-21H2,1-2H3,(H,33,36)/t27-,28+/m0/s1
InChIKeyWFDOMFPKIIWXSE-WUFINQPMSA-N
MW527.68 g/mol
LogP3.76
Rot. Bonds8

About (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

(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 (PubChem CID 58650906) has the molecular formula C30H42FN3O4 and a molecular weight of 527.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58650906
Molecular FormulaC30H42FN3O4
Molecular Weight527.68 g/mol
Exact Mass527.32
IUPAC Name(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
SMILESCCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cccc(CC)c2)NC(=O)CCC1=O
InChIInChI=1S/C30H42FN3O4/c1-3-12-34-13-5-6-14-38-26-17-24(16-25(31)19-26)18-27(33-29(36)10-11-30(34)37)28(35)21-32-20-23-9-7-8-22(4-2)15-23/h7-9,15-17,19,27-28,32,35H,3-6,10-14,18,20-21H2,1-2H3,(H,33,36)/t27-,28+/m0/s1
InChIKeyWFDOMFPKIIWXSE-WUFINQPMSA-N
XLogP3.76
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
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
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
(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
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
4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-methyl-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 10232183
(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-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272366

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cccc(CC)c2)NC(=O)CCC1=O.
What is the InChIKey of (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?
The InChIKey is WFDOMFPKIIWXSE-WUFINQPMSA-N. The full InChI is InChI=1S/C30H42FN3O4/c1-3-12-34-13-5-6-14-38-26-17-24(16-25(31)19-26)18-27(33-29(36)10-11-30(34)37)28(35)21-32-20-23-9-7-8-22(4-2)15-23/h7-9,15-17,19,27-28,32,35H,3-6,10-14,18,20-21H2,1-2H3,(H,33,36)/t27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.68 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58650906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).