(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

C33H40FN3O4 — CID 163595430

IUPAC(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
SMILESC#CCC12CC1C(=O)NCCCCOc1cc(F)cc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(CC)c3)CC1)NC2=O
InChIInChI=1S/C33H40FN3O4/c1-3-10-32-20-27(32)30(39)35-13-5-6-14-41-26-17-23(16-25(34)19-26)18-28(37-31(32)40)29(38)21-36-33(11-12-33)24-9-7-8-22(4-2)15-24/h1,7-9,15-17,19,27-29,36,38H,4-6,10-14,18,20-21H2,2H3,(H,35,39)(H,37,40)/t27?,28-,29+,32?/m0/s1
InChIKeyGTABVHIDDYSPFY-ZTESRENESA-N
MW561.70 g/mol
LogP3.37
Rot. Bonds7

About (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

(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 (PubChem CID 163595430) has the molecular formula C33H40FN3O4 and a molecular weight of 561.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163595430
Molecular FormulaC33H40FN3O4
Molecular Weight561.70 g/mol
Exact Mass561.30
IUPAC Name(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
SMILESC#CCC12CC1C(=O)NCCCCOc1cc(F)cc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(CC)c3)CC1)NC2=O
InChIInChI=1S/C33H40FN3O4/c1-3-10-32-20-27(32)30(39)35-13-5-6-14-41-26-17-23(16-25(34)19-26)18-28(37-31(32)40)29(38)21-36-33(11-12-33)24-9-7-8-22(4-2)15-24/h1,7-9,15-17,19,27-29,36,38H,4-6,10-14,18,20-21H2,2H3,(H,35,39)(H,37,40)/t27?,28-,29+,32?/m0/s1
InChIKeyGTABVHIDDYSPFY-ZTESRENESA-N
XLogP3.37
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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
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
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
(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-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 89231654
(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 89231611
(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 59125104
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCC12CC1C(=O)NCCCCOc1cc(F)cc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(CC)c3)CC1)NC2=O.
What is the InChIKey of (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?
The InChIKey is GTABVHIDDYSPFY-ZTESRENESA-N. The full InChI is InChI=1S/C33H40FN3O4/c1-3-10-32-20-27(32)30(39)35-13-5-6-14-41-26-17-23(16-25(34)19-26)18-28(37-31(32)40)29(38)21-36-33(11-12-33)24-9-7-8-22(4-2)15-24/h1,7-9,15-17,19,27-29,36,38H,4-6,10-14,18,20-21H2,2H3,(H,35,39)(H,37,40)/t27?,28-,29+,32?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.70 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163595430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).