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

C23H24FN5O4 — CID 154563302

IUPAC5-[(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
SMILESCn1cc(C#N)cc1C(=O)N1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2
InChIInChI=1S/C23H24FN5O4/c1-28-13-14(11-25)8-19(28)23(32)29-16-3-4-17(29)12-27-22(31)18-9-15(24)2-5-20(18)33-7-6-26-21(30)10-16/h2,5,8-9,13,16-17H,3-4,6-7,10,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
InChIKeyPOLNUUOEMJCKGJ-DLBZAZTESA-N
MW453.47 g/mol
LogP1.34
Rot. Bonds1

About 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

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 (PubChem CID 154563302) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID154563302
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name5-[(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
SMILESCn1cc(C#N)cc1C(=O)N1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2
InChIInChI=1S/C23H24FN5O4/c1-28-13-14(11-25)8-19(28)23(32)29-16-3-4-17(29)12-27-22(31)18-9-15(24)2-5-20(18)33-7-6-26-21(30)10-16/h2,5,8-9,13,16-17H,3-4,6-7,10,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
InChIKeyPOLNUUOEMJCKGJ-DLBZAZTESA-N
XLogP1.34
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563887
(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
(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566040
(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154570677
6-fluoro-2,3-dihydro-1,3-benzoxazin-4-one
CID 172601912
4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 96567639
(1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 50961381
(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165420120
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C#N)cc1C(=O)N1[C@@H]2CC[C@H]1CC(=O)NCCOc1ccc(F)cc1C(=O)NC2.
What is the InChIKey of 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?
The InChIKey is POLNUUOEMJCKGJ-DLBZAZTESA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-28-13-14(11-25)8-19(28)23(32)29-16-3-4-17(29)12-27-22(31)18-9-15(24)2-5-20(18)33-7-6-26-21(30)10-16/h2,5,8-9,13,16-17H,3-4,6-7,10,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.47 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154563302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).