(1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione

C28H32FN3O5 — CID 165426164

IUPAC(1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESCOc1cccc2c1OCC(CN1C[C@H]3CC[C@@H](C1)C(=O)NCCCOc1ccc(F)cc1C(=O)N3)=C2
InChIInChI=1S/C28H32FN3O5/c1-35-25-5-2-4-19-12-18(17-37-26(19)25)14-32-15-20-6-8-22(16-32)31-28(34)23-13-21(29)7-9-24(23)36-11-3-10-30-27(20)33/h2,4-5,7,9,12-13,20,22H,3,6,8,10-11,14-17H2,1H3,(H,30,33)(H,31,34)/t20-,22+/m0/s1
InChIKeyOYQVJFCQOANIPS-RBBKRZOGSA-N
MW509.58 g/mol
LogP3.02
Rot. Bonds3

About (1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-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-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (PubChem CID 165426164) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is (1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-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-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
PubChem CID165426164
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name(1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESCOc1cccc2c1OCC(CN1C[C@H]3CC[C@@H](C1)C(=O)NCCCOc1ccc(F)cc1C(=O)N3)=C2
InChIInChI=1S/C28H32FN3O5/c1-35-25-5-2-4-19-12-18(17-37-26(19)25)14-32-15-20-6-8-22(16-32)31-28(34)23-13-21(29)7-9-24(23)36-11-3-10-30-27(20)33/h2,4-5,7,9,12-13,20,22H,3,6,8,10-11,14-17H2,1H3,(H,30,33)(H,31,34)/t20-,22+/m0/s1
InChIKeyOYQVJFCQOANIPS-RBBKRZOGSA-N
XLogP3.02
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-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-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (CID 165426164) is (1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-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-[(8-methoxy-2H-chromen-3-yl)methyl]-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-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is COc1cccc2c1OCC(CN1C[C@H]3CC[C@@H](C1)C(=O)NCCCOc1ccc(F)cc1C(=O)N3)=C2.
What is the InChIKey of (1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The InChIKey is OYQVJFCQOANIPS-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-35-25-5-2-4-19-12-18(17-37-26(19)25)14-32-15-20-6-8-22(16-32)31-28(34)23-13-21(29)7-9-24(23)36-11-3-10-30-27(20)33/h2,4-5,7,9,12-13,20,22H,3,6,8,10-11,14-17H2,1H3,(H,30,33)(H,31,34)/t20-,22+/m0/s1.
What are the key properties of (1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-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-[(8-methoxy-2H-chromen-3-yl)methyl]-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 509.58 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-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 165426164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).