(1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid

C22H32FN3O5 — CID 155940141

IUPAC(1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid
SMILESCCCCCN1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2.O=CO
InChIInChI=1S/C21H30FN3O3.CH2O2/c1-2-3-4-10-25-16-6-7-17(25)14-24-21(27)18-12-15(22)5-8-19(18)28-11-9-23-20(26)13-16;2-1-3/h5,8,12,16-17H,2-4,6-7,9-11,13-14H2,1H3,(H,23,26)(H,24,27);1H,(H,2,3)/t16-,17+;/m0./s1
InChIKeyOTOWWLFSBUKXBN-MCJVGQIASA-N
MW437.51 g/mol
LogP2.18
Rot. Bonds4

About (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid

(1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid (PubChem CID 155940141) has the molecular formula C22H32FN3O5 and a molecular weight of 437.51 g/mol. Its IUPAC name is (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid.

Molecular Properties

Compound Name(1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid
PubChem CID155940141
Molecular FormulaC22H32FN3O5
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name(1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid
SMILESCCCCCN1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2.O=CO
InChIInChI=1S/C21H30FN3O3.CH2O2/c1-2-3-4-10-25-16-6-7-17(25)14-24-21(27)18-12-15(22)5-8-19(18)28-11-9-23-20(26)13-16;2-1-3/h5,8,12,16-17H,2-4,6-7,9-11,13-14H2,1H3,(H,23,26)(H,24,27);1H,(H,2,3)/t16-,17+;/m0./s1
InChIKeyOTOWWLFSBUKXBN-MCJVGQIASA-N
XLogP2.18
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R,17S)-7-fluoro-4,15-dioxo-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-20-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 154563302
(1R,17S)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-7-fluoro-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid
CID 163335012
(1R,17S)-7-fluoro-20-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione
CID 154566120
(5R,8S)-16-methyl-20-(pyridin-4-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563331
6-fluoro-2,3-dihydro-1,3-benzoxazin-4-one
CID 172601912
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154564997
(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566121
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
(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
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537

Frequently Asked Questions

What is the IUPAC name of (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
The IUPAC name of (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid (CID 155940141) is (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid.
What is the SMILES notation for (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
The canonical SMILES for (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid is CCCCCN1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2.O=CO.
What is the InChIKey of (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
The InChIKey is OTOWWLFSBUKXBN-MCJVGQIASA-N. The full InChI is InChI=1S/C21H30FN3O3.CH2O2/c1-2-3-4-10-25-16-6-7-17(25)14-24-21(27)18-12-15(22)5-8-19(18)28-11-9-23-20(26)13-16;2-1-3/h5,8,12,16-17H,2-4,6-7,9-11,13-14H2,1H3,(H,23,26)(H,24,27);1H,(H,2,3)/t16-,17+;/m0./s1.
What are the key properties of (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid?
(1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid has a molecular weight of 437.51 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S)-7-fluoro-20-pentyl-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione;formic acid is sourced from PubChem (CID 155940141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).