(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione

C22H30FN3O3 — CID 165427380

IUPAC(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESCC(C)=CCN1C[C@H]2CC[C@@H](C1)C(=O)NCCCOc1ccc(F)cc1C(=O)N2
InChIInChI=1S/C22H30FN3O3/c1-15(2)8-10-26-13-16-4-6-18(14-26)25-22(28)19-12-17(23)5-7-20(19)29-11-3-9-24-21(16)27/h5,7-8,12,16,18H,3-4,6,9-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,18+/m0/s1
InChIKeyJAMZPZTVJFOVSH-FUHWJXTLSA-N
MW403.50 g/mol
LogP2.50
Rot. Bonds2

About (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione

(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (PubChem CID 165427380) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione.

Molecular Properties

Compound Name(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
PubChem CID165427380
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESCC(C)=CCN1C[C@H]2CC[C@@H](C1)C(=O)NCCCOc1ccc(F)cc1C(=O)N2
InChIInChI=1S/C22H30FN3O3/c1-15(2)8-10-26-13-16-4-6-18(14-26)25-22(28)19-12-17(23)5-7-20(19)29-11-3-9-24-21(16)27/h5,7-8,12,16,18H,3-4,6,9-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,18+/m0/s1
InChIKeyJAMZPZTVJFOVSH-FUHWJXTLSA-N
XLogP2.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The IUPAC name of (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (CID 165427380) is (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione.
What is the SMILES notation for (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The canonical SMILES for (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is CC(C)=CCN1C[C@H]2CC[C@@H](C1)C(=O)NCCCOc1ccc(F)cc1C(=O)N2.
What is the InChIKey of (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The InChIKey is JAMZPZTVJFOVSH-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-15(2)8-10-26-13-16-4-6-18(14-26)25-22(28)19-12-17(23)5-7-20(19)29-11-3-9-24-21(16)27/h5,7-8,12,16,18H,3-4,6,9-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,18+/m0/s1.
What are the key properties of (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione has a molecular weight of 403.50 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is sourced from PubChem (CID 165427380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).