7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione

C28H31FN4O5S — CID 135117844

IUPAC7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione
SMILESCOc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)Cc1csc(C)n1)CCCNC2=O
InChIInChI=1S/C28H31FN4O5S/c1-18-32-20(17-39-18)15-27(35)33-12-4-8-26(34)31-16-21-22(29)6-3-7-23(21)38-24-10-9-19(14-25(24)37-2)28(36)30-11-5-13-33/h3,6-7,9-10,14,17H,4-5,8,11-13,15-16H2,1-2H3,(H,30,36)(H,31,34)
InChIKeyFYEDVZBNNRAXIK-UHFFFAOYSA-N
MW554.64 g/mol
LogP3.99
Rot. Bonds3

About 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione

7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione (PubChem CID 135117844) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione.

Molecular Properties

Compound Name7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione
PubChem CID135117844
Molecular FormulaC28H31FN4O5S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC Name7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione
SMILESCOc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)Cc1csc(C)n1)CCCNC2=O
InChIInChI=1S/C28H31FN4O5S/c1-18-32-20(17-39-18)15-27(35)33-12-4-8-26(34)31-16-21-22(29)6-3-7-23(21)38-24-10-9-19(14-25(24)37-2)28(36)30-11-5-13-33/h3,6-7,9-10,14,17H,4-5,8,11-13,15-16H2,1-2H3,(H,30,36)(H,31,34)
InChIKeyFYEDVZBNNRAXIK-UHFFFAOYSA-N
XLogP3.99
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione with MolForge

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Related Compounds

14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135089830
14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135111949
15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064580
22-hydroxy-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172666326
5-fluoro-22-methoxy-14-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135093491
12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673580
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95810396
(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135099634
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one
CID 47101126
(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131929142
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55452896
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione?
The IUPAC name of 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione (CID 135117844) is 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione.
What is the SMILES notation for 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione?
The canonical SMILES for 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione is COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)Cc1csc(C)n1)CCCNC2=O.
What is the InChIKey of 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione?
The InChIKey is FYEDVZBNNRAXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c1-18-32-20(17-39-18)15-27(35)33-12-4-8-26(34)31-16-21-22(29)6-3-7-23(21)38-24-10-9-19(14-25(24)37-2)28(36)30-11-5-13-33/h3,6-7,9-10,14,17H,4-5,8,11-13,15-16H2,1-2H3,(H,30,36)(H,31,34).
What are the key properties of 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione?
7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione has a molecular weight of 554.64 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione is sourced from PubChem (CID 135117844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).