(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

C24H25FN4O7S — CID 154566120

IUPAC(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
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3[C@@H]4CC[C@H]3CC(=O)NCCOc3ccc(F)cc3C(=O)NC4)cc21
InChIInChI=1S/C24H25FN4O7S/c1-28-19-12-17(5-7-21(19)36-24(28)32)37(33,34)29-15-3-4-16(29)13-27-23(31)18-10-14(25)2-6-20(18)35-9-8-26-22(30)11-15/h2,5-7,10,12,15-16H,3-4,8-9,11,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1
InChIKeyBXBIDJRTKGVNQL-JKSUJKDBSA-N
MW532.55 g/mol
LogP1.12
Rot. Bonds2

About (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

(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 (PubChem CID 154566120) has the molecular formula C24H25FN4O7S and a molecular weight of 532.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154566120
Molecular FormulaC24H25FN4O7S
Molecular Weight532.55 g/mol
Exact Mass532.14
IUPAC Name(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
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3[C@@H]4CC[C@H]3CC(=O)NCCOc3ccc(F)cc3C(=O)NC4)cc21
InChIInChI=1S/C24H25FN4O7S/c1-28-19-12-17(5-7-21(19)36-24(28)32)37(33,34)29-15-3-4-16(29)13-27-23(31)18-10-14(25)2-6-20(18)35-9-8-26-22(30)11-15/h2,5-7,10,12,15-16H,3-4,8-9,11,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1
InChIKeyBXBIDJRTKGVNQL-JKSUJKDBSA-N
XLogP1.12
TPSA139.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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
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
5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 90593251
(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
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 90632024
(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154567861
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 126785806
5-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025002
5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide
CID 136588361
3-methyl-5-(2-phenylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 71806101

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)oc2ccc(S(=O)(=O)N3[C@@H]4CC[C@H]3CC(=O)NCCOc3ccc(F)cc3C(=O)NC4)cc21.
What is the InChIKey of (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?
The InChIKey is BXBIDJRTKGVNQL-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H25FN4O7S/c1-28-19-12-17(5-7-21(19)36-24(28)32)37(33,34)29-15-3-4-16(29)13-27-23(31)18-10-14(25)2-6-20(18)35-9-8-26-22(30)11-15/h2,5-7,10,12,15-16H,3-4,8-9,11,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.55 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154566120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).