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

C31H35FN6O5 — CID 135093491

IUPAC5-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
SMILESCOc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(c1cncc(C(=O)N3CCCC3)n1)CCCNC2=O
InChIInChI=1S/C31H35FN6O5/c1-42-27-16-22-7-8-26(27)43-24-15-21(14-23(32)17-24)18-35-29(39)6-4-12-37(13-5-9-34-30(22)40)28-20-33-19-25(36-28)31(41)38-10-2-3-11-38/h7-8,14-17,19-20H,2-6,9-13,18H2,1H3,(H,34,40)(H,35,39)
InChIKeyJPTMVJZMEAQXNX-UHFFFAOYSA-N
MW590.66 g/mol
LogP3.69
Rot. Bonds3

About 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

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 (PubChem CID 135093491) has the molecular formula C31H35FN6O5 and a molecular weight of 590.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID135093491
Molecular FormulaC31H35FN6O5
Molecular Weight590.66 g/mol
Exact Mass590.27
IUPAC Name5-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
SMILESCOc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(c1cncc(C(=O)N3CCCC3)n1)CCCNC2=O
InChIInChI=1S/C31H35FN6O5/c1-42-27-16-22-7-8-26(27)43-24-15-21(14-23(32)17-24)18-35-29(39)6-4-12-37(13-5-9-34-30(22)40)28-20-33-19-25(36-28)31(41)38-10-2-3-11-38/h7-8,14-17,19-20H,2-6,9-13,18H2,1H3,(H,34,40)(H,35,39)
InChIKeyJPTMVJZMEAQXNX-UHFFFAOYSA-N
XLogP3.69
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
piperidin-1-yl-(6-piperidin-1-ylpyrazin-2-yl)methanone
CID 165345728
9-fluoro-14-methoxy-1'-(oxane-4-carbonyl)spiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-4,18-dione
CID 138383174
3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
CID 172661572
7-fluoro-23-methoxy-15-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-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 135114332
(3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164699786
(6S)-13-[3-(4-fluorophenyl)propanoyl]-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 131901278
(3S,8R)-6-(3,4-dihydro-2H-chromene-6-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
CID 170510938
(3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164694855
(3R,8S)-6-(5-chloropyridine-2-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163314475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(c1cncc(C(=O)N3CCCC3)n1)CCCNC2=O.
What is the InChIKey of 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?
The InChIKey is JPTMVJZMEAQXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O5/c1-42-27-16-22-7-8-26(27)43-24-15-21(14-23(32)17-24)18-35-29(39)6-4-12-37(13-5-9-34-30(22)40)28-20-33-19-25(36-28)31(41)38-10-2-3-11-38/h7-8,14-17,19-20H,2-6,9-13,18H2,1H3,(H,34,40)(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 590.66 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135093491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).