5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one

C36H42FN7O7 — CID 172666351

IUPAC5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCOc2c(cc3cc2OCCN(C(=O)CCn2cnnn2)CCCCNC(=O)c2cc-3ccc2F)C1
InChIInChI=1S/C36H42FN7O7/c1-47-30-20-32(49-3)31(48-2)19-26(30)21-42-12-14-51-35-27(22-42)16-25-18-33(35)50-15-13-43(34(45)8-11-44-23-39-40-41-44)10-5-4-9-38-36(46)28-17-24(25)6-7-29(28)37/h6-7,16-20,23H,4-5,8-15,21-22H2,1-3H3,(H,38,46)
InChIKeyGKVMJSNQZZUZEE-UHFFFAOYSA-N
MW703.77 g/mol
LogP3.72
Rot. Bonds8

About 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one

5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one (PubChem CID 172666351) has the molecular formula C36H42FN7O7 and a molecular weight of 703.77 g/mol. Its IUPAC name is 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one.

Molecular Properties

Compound Name5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one
PubChem CID172666351
Molecular FormulaC36H42FN7O7
Molecular Weight703.77 g/mol
Exact Mass703.31
IUPAC Name5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCOc2c(cc3cc2OCCN(C(=O)CCn2cnnn2)CCCCNC(=O)c2cc-3ccc2F)C1
InChIInChI=1S/C36H42FN7O7/c1-47-30-20-32(49-3)31(48-2)19-26(30)21-42-12-14-51-35-27(22-42)16-25-18-33(35)50-15-13-43(34(45)8-11-44-23-39-40-41-44)10-5-4-9-38-36(46)28-17-24(25)6-7-29(28)37/h6-7,16-20,23H,4-5,8-15,21-22H2,1-3H3,(H,38,46)
InChIKeyGKVMJSNQZZUZEE-UHFFFAOYSA-N
XLogP3.72
TPSA142.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one with MolForge

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Related Compounds

N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide
CID 172666346
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CID 172661587
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172663886
1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46990457
23-(furan-2-carbonyl)-3-methoxy-13-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172663904
23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172673646
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CID 42454547
1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-fluorophenyl)butane-1,4-dione
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4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one?
The IUPAC name of 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one (CID 172666351) is 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one.
What is the SMILES notation for 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one?
The canonical SMILES for 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one is COc1cc(OC)c(OC)cc1CN1CCOc2c(cc3cc2OCCN(C(=O)CCn2cnnn2)CCCCNC(=O)c2cc-3ccc2F)C1.
What is the InChIKey of 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one?
The InChIKey is GKVMJSNQZZUZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN7O7/c1-47-30-20-32(49-3)31(48-2)19-26(30)21-42-12-14-51-35-27(22-42)16-25-18-33(35)50-15-13-43(34(45)8-11-44-23-39-40-41-44)10-5-4-9-38-36(46)28-17-24(25)6-7-29(28)37/h6-7,16-20,23H,4-5,8-15,21-22H2,1-3H3,(H,38,46).
What are the key properties of 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one?
5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one has a molecular weight of 703.77 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one is sourced from PubChem (CID 172666351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).