(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

C35H46FN3O4 — CID 46225204

IUPAC(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
SMILESCOCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2
InChIInChI=1S/C35H46FN3O4/c1-35(2,3)28-11-8-10-26(19-28)32(21-36)38-22-33(40)31-18-24-9-7-12-30(17-24)43-14-6-5-13-37-29-16-25(23-42-4)15-27(20-29)34(41)39-31/h7-12,15-17,19-20,31-33,37-38,40H,5-6,13-14,18,21-23H2,1-4H3,(H,39,41)/t31-,32?,33+/m0/s1
InChIKeyDDKJURVNAYNPKH-LJTKZVQESA-N
MW591.77 g/mol
LogP5.72
Rot. Bonds8

About (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

(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 (PubChem CID 46225204) has the molecular formula C35H46FN3O4 and a molecular weight of 591.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46225204
Molecular FormulaC35H46FN3O4
Molecular Weight591.77 g/mol
Exact Mass591.35
IUPAC Name(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
SMILESCOCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2
InChIInChI=1S/C35H46FN3O4/c1-35(2,3)28-11-8-10-26(19-28)32(21-36)38-22-33(40)31-18-24-9-7-12-30(17-24)43-14-6-5-13-37-29-16-25(23-42-4)15-27(20-29)34(41)39-31/h7-12,15-17,19-20,31-33,37-38,40H,5-6,13-14,18,21-23H2,1-4H3,(H,39,41)/t31-,32?,33+/m0/s1
InChIKeyDDKJURVNAYNPKH-LJTKZVQESA-N
XLogP5.72
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2.
What is the InChIKey of (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?
The InChIKey is DDKJURVNAYNPKH-LJTKZVQESA-N. The full InChI is InChI=1S/C35H46FN3O4/c1-35(2,3)28-11-8-10-26(19-28)32(21-36)38-22-33(40)31-18-24-9-7-12-30(17-24)43-14-6-5-13-37-29-16-25(23-42-4)15-27(20-29)34(41)39-31/h7-12,15-17,19-20,31-33,37-38,40H,5-6,13-14,18,21-23H2,1-4H3,(H,39,41)/t31-,32?,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.77 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).