(10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

C30H43N3O4 — CID 67375228

IUPAC(10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESC[C@@H]1CC(=O)NCCCCOc2cccc(c2)C[C@@H]([C@H](O)CNCc2cccc(C(C)(C)C)c2)NC1=O
InChIInChI=1S/C30H43N3O4/c1-21-15-28(35)32-13-5-6-14-37-25-12-8-9-22(17-25)18-26(33-29(21)36)27(34)20-31-19-23-10-7-11-24(16-23)30(2,3)4/h7-12,16-17,21,26-27,31,34H,5-6,13-15,18-20H2,1-4H3,(H,32,35)(H,33,36)/t21-,26+,27-/m1/s1
InChIKeyBERWEADBUJLVLA-COFKYPDJSA-N
MW509.69 g/mol
LogP3.48
Rot. Bonds5

About (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

(10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (PubChem CID 67375228) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

Molecular Properties

Compound Name(10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
PubChem CID67375228
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name(10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESC[C@@H]1CC(=O)NCCCCOc2cccc(c2)C[C@@H]([C@H](O)CNCc2cccc(C(C)(C)C)c2)NC1=O
InChIInChI=1S/C30H43N3O4/c1-21-15-28(35)32-13-5-6-14-37-25-12-8-9-22(17-25)18-26(33-29(21)36)27(34)20-31-19-23-10-7-11-24(16-23)30(2,3)4/h7-12,16-17,21,26-27,31,34H,5-6,13-15,18-20H2,1-4H3,(H,32,35)(H,33,36)/t21-,26+,27-/m1/s1
InChIKeyBERWEADBUJLVLA-COFKYPDJSA-N
XLogP3.48
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-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

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
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225154
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
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
(4S)-4-[(1R)-2-[[1-(3-tert-butylphenyl)-2-fluoroethyl]amino]-1-hydroxyethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225204
(4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 166612139
(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
17-fluoro-12-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-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 10281250
16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 162578658
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

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The IUPAC name of (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (CID 67375228) is (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.
What is the SMILES notation for (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The canonical SMILES for (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is C[C@@H]1CC(=O)NCCCCOc2cccc(c2)C[C@@H]([C@H](O)CNCc2cccc(C(C)(C)C)c2)NC1=O.
What is the InChIKey of (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The InChIKey is BERWEADBUJLVLA-COFKYPDJSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-21-15-28(35)32-13-5-6-14-37-25-12-8-9-22(17-25)18-26(33-29(21)36)27(34)20-31-19-23-10-7-11-24(16-23)30(2,3)4/h7-12,16-17,21,26-27,31,34H,5-6,13-15,18-20H2,1-4H3,(H,32,35)(H,33,36)/t21-,26+,27-/m1/s1.
What are the key properties of (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
(10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione has a molecular weight of 509.69 g/mol, XLogP of 3.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-13-[(1R)-2-[(3-tert-butylphenyl)methylamino]-1-hydroxyethyl]-10-methyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is sourced from PubChem (CID 67375228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).