11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol

C27H31FN4O3 — CID 166871565

IUPAC11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
SMILESOC1NCCCCOCc2cc(ccc2OC2CCCC2)Nc2nccc(n2)-c2ccc1cc2F
InChIInChI=1S/C27H31FN4O3/c28-23-16-18-7-9-22(23)24-11-13-30-27(32-24)31-20-8-10-25(35-21-5-1-2-6-21)19(15-20)17-34-14-4-3-12-29-26(18)33/h7-11,13,15-16,21,26,29,33H,1-6,12,14,17H2,(H,30,31,32)
InChIKeyYBKBMSAGAMXCDK-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.24
Rot. Bonds2

About 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol

11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol (PubChem CID 166871565) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol.

Molecular Properties

Compound Name11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
PubChem CID166871565
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
SMILESOC1NCCCCOCc2cc(ccc2OC2CCCC2)Nc2nccc(n2)-c2ccc1cc2F
InChIInChI=1S/C27H31FN4O3/c28-23-16-18-7-9-22(23)24-11-13-30-27(32-24)31-20-8-10-25(35-21-5-1-2-6-21)19(15-20)17-34-14-4-3-12-29-26(18)33/h7-11,13,15-16,21,26,29,33H,1-6,12,14,17H2,(H,30,31,32)
InChIKeyYBKBMSAGAMXCDK-UHFFFAOYSA-N
XLogP5.24
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol with MolForge

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Related Compounds

23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
CID 170003454
23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871845
23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871455
23-amino-11-ethoxy-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170002175
16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170004454
24-amino-11-fluoro-14-oxa-5,7,19,23,27-pentazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
CID 170002905
(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750290
2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
CID 167713265
3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide
CID 134144592
1-[2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)ethyl]pyrrolidin-3-one
CID 73345225
3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
CID 166871564
N-(4-cyclopentyloxy-3-fluorophenyl)pyrrolidine-2-carboxamide
CID 119336640

Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?
The IUPAC name of 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol (CID 166871565) is 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol.
What is the SMILES notation for 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?
The canonical SMILES for 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol is OC1NCCCCOCc2cc(ccc2OC2CCCC2)Nc2nccc(n2)-c2ccc1cc2F.
What is the InChIKey of 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?
The InChIKey is YBKBMSAGAMXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c28-23-16-18-7-9-22(23)24-11-13-30-27(32-24)31-20-8-10-25(35-21-5-1-2-6-21)19(15-20)17-34-14-4-3-12-29-26(18)33/h7-11,13,15-16,21,26,29,33H,1-6,12,14,17H2,(H,30,31,32).
What are the key properties of 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?
11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol has a molecular weight of 478.57 g/mol, XLogP of 5.24, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol is sourced from PubChem (CID 166871565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).