16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C36H39FN8O5 — CID 138809291

IUPAC16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESO=C1CN(C(=O)Cc2ccccc2F)CCNC(=O)Cn2cnc3c2CCN(C(=O)CCc2cnccn2)C3c2cccc(c2)OCCCN1
InChIInChI=1S/C36H39FN8O5/c37-29-8-2-1-5-25(29)20-34(49)43-17-15-41-32(47)23-44-24-42-35-30(44)11-16-45(33(48)10-9-27-21-38-13-14-39-27)36(35)26-6-3-7-28(19-26)50-18-4-12-40-31(46)22-43/h1-3,5-8,13-14,19,21,24,36H,4,9-12,15-18,20,22-23H2,(H,40,46)(H,41,47)
InChIKeyUUMVBGWXTJEZLR-UHFFFAOYSA-N
MW682.76 g/mol
LogP2.01
Rot. Bonds5

About 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138809291) has the molecular formula C36H39FN8O5 and a molecular weight of 682.76 g/mol. Its IUPAC name is 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138809291
Molecular FormulaC36H39FN8O5
Molecular Weight682.76 g/mol
Exact Mass682.30
IUPAC Name16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESO=C1CN(C(=O)Cc2ccccc2F)CCNC(=O)Cn2cnc3c2CCN(C(=O)CCc2cnccn2)C3c2cccc(c2)OCCCN1
InChIInChI=1S/C36H39FN8O5/c37-29-8-2-1-5-25(29)20-34(49)43-17-15-41-32(47)23-44-24-42-35-30(44)11-16-45(33(48)10-9-27-21-38-13-14-39-27)36(35)26-6-3-7-28(19-26)50-18-4-12-40-31(46)22-43/h1-3,5-8,13-14,19,21,24,36H,4,9-12,15-18,20,22-23H2,(H,40,46)(H,41,47)
InChIKeyUUMVBGWXTJEZLR-UHFFFAOYSA-N
XLogP2.01
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.76
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139598901
16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599135
3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138807305
3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione;formic acid
CID 171322805
20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
CID 138806520
(2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912580
3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414459
3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169411167
1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 124886786
4-(2-pyridin-2-ylacetyl)piperazin-2-one
CID 62850564
9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170506399
3-[3-(2-aminoethoxy)benzoyl]-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169419139

Frequently Asked Questions

What is the IUPAC name of 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138809291) is 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is O=C1CN(C(=O)Cc2ccccc2F)CCNC(=O)Cn2cnc3c2CCN(C(=O)CCc2cnccn2)C3c2cccc(c2)OCCCN1.
What is the InChIKey of 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is UUMVBGWXTJEZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O5/c37-29-8-2-1-5-25(29)20-34(49)43-17-15-41-32(47)23-44-24-42-35-30(44)11-16-45(33(48)10-9-27-21-38-13-14-39-27)36(35)26-6-3-7-28(19-26)50-18-4-12-40-31(46)22-43/h1-3,5-8,13-14,19,21,24,36H,4,9-12,15-18,20,22-23H2,(H,40,46)(H,41,47).
What are the key properties of 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 682.76 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138809291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).