(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

C36H46FN3O4 — CID 163732587

IUPAC(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
SMILESC#CCC12CC1C(=O)N(CCC)CCCCOc1cc(F)cc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(CC)c3)CC1)NC2=O
InChIInChI=1S/C36H46FN3O4/c1-4-12-35-23-30(35)33(42)40(15-5-2)16-7-8-17-44-29-20-26(19-28(37)22-29)21-31(39-34(35)43)32(41)24-38-36(13-14-36)27-11-9-10-25(6-3)18-27/h1,9-11,18-20,22,30-32,38,41H,5-8,12-17,21,23-24H2,2-3H3,(H,39,43)/t30?,31-,32+,35?/m0/s1
InChIKeyLAVYOZPGHDZBRR-LJPLEICMSA-N
MW603.78 g/mol
LogP4.50
Rot. Bonds9

About (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

(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 (PubChem CID 163732587) has the molecular formula C36H46FN3O4 and a molecular weight of 603.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163732587
Molecular FormulaC36H46FN3O4
Molecular Weight603.78 g/mol
Exact Mass603.35
IUPAC Name(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
SMILESC#CCC12CC1C(=O)N(CCC)CCCCOc1cc(F)cc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(CC)c3)CC1)NC2=O
InChIInChI=1S/C36H46FN3O4/c1-4-12-35-23-30(35)33(42)40(15-5-2)16-7-8-17-44-29-20-26(19-28(37)22-29)21-31(39-34(35)43)32(41)24-38-36(13-14-36)27-11-9-10-25(6-3)18-27/h1,9-11,18-20,22,30-32,38,41H,5-8,12-17,21,23-24H2,2-3H3,(H,39,43)/t30?,31-,32+,35?/m0/s1
InChIKeyLAVYOZPGHDZBRR-LJPLEICMSA-N
XLogP4.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.78
LogP ≤ 54.50
H-Bond Donors ≤ 53
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCC12CC1C(=O)N(CCC)CCCCOc1cc(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-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?
The InChIKey is LAVYOZPGHDZBRR-LJPLEICMSA-N. The full InChI is InChI=1S/C36H46FN3O4/c1-4-12-35-23-30(35)33(42)40(15-5-2)16-7-8-17-44-29-20-26(19-28(37)22-29)21-31(39-34(35)43)32(41)24-38-36(13-14-36)27-11-9-10-25(6-3)18-27/h1,9-11,18-20,22,30-32,38,41H,5-8,12-17,21,23-24H2,2-3H3,(H,39,43)/t30?,31-,32+,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.78 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 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-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 is sourced from PubChem (CID 163732587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).