(3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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

C33H33F2N7O6 — CID 170512057

IUPAC(3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCCn3nnc(-c4ccc(F)cc4)n3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O
InChIInChI=1S/C33H33F2N7O6/c1-46-28-9-6-22-15-29(28)47-19-30(43)37-26-18-41(12-10-27(26)48-25-14-20(13-24(35)16-25)17-36-33(22)45)31(44)3-2-11-42-39-32(38-40-42)21-4-7-23(34)8-5-21/h4-9,13-16,26-27H,2-3,10-12,17-19H2,1H3,(H,36,45)(H,37,43)/t26-,27+/m1/s1
InChIKeyCLYOCHVBQMCIDS-SXOMAYOGSA-N
MW661.67 g/mol
LogP2.89
Rot. Bonds6

About (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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

(3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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 (PubChem CID 170512057) has the molecular formula C33H33F2N7O6 and a molecular weight of 661.67 g/mol. Its IUPAC name is (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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.

Molecular Properties

Compound Name(3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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
PubChem CID170512057
Molecular FormulaC33H33F2N7O6
Molecular Weight661.67 g/mol
Exact Mass661.25
IUPAC Name(3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCCn3nnc(-c4ccc(F)cc4)n3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O
InChIInChI=1S/C33H33F2N7O6/c1-46-28-9-6-22-15-29(28)47-19-30(43)37-26-18-41(12-10-27(26)48-25-14-20(13-24(35)16-25)17-36-33(22)45)31(44)3-2-11-42-39-32(38-40-42)21-4-7-23(34)8-5-21/h4-9,13-16,26-27H,2-3,10-12,17-19H2,1H3,(H,36,45)(H,37,43)/t26-,27+/m1/s1
InChIKeyCLYOCHVBQMCIDS-SXOMAYOGSA-N
XLogP2.89
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.67
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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 with MolForge

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Related Compounds

(3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164690588
(3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-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 169415628
(3S,8R)-23-fluoro-14-methoxy-6-[3-(2-methylbenzimidazol-1-yl)propanoyl]-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 170508235
(3S,8R)-6-(1,1-dioxothiane-4-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 169412774
(3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-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 164699151
(3R,8S)-6-acetyl-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 164693867
(3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-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 170504914
(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-(oxane-4-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 164691483
(3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 164696823
(3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170506431
(3R,8S)-23-fluoro-14-methoxy-6-(1-methyl-2-oxopyridine-4-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 163314296

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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?
The IUPAC name of (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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 170512057) is (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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.
What is the SMILES notation for (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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?
The canonical SMILES for (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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 is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCCn3nnc(-c4ccc(F)cc4)n3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O.
What is the InChIKey of (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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?
The InChIKey is CLYOCHVBQMCIDS-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H33F2N7O6/c1-46-28-9-6-22-15-29(28)47-19-30(43)37-26-18-41(12-10-27(26)48-25-14-20(13-24(35)16-25)17-36-33(22)45)31(44)3-2-11-42-39-32(38-40-42)21-4-7-23(34)8-5-21/h4-9,13-16,26-27H,2-3,10-12,17-19H2,1H3,(H,36,45)(H,37,43)/t26-,27+/m1/s1.
What are the key properties of (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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?
(3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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 has a molecular weight of 661.67 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-23-fluoro-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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 is sourced from PubChem (CID 170512057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).