2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid

C23H17FN2O5 — CID 166136512

IUPAC2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid
SMILESN#Cc1ccc2c(c1)OCCOc1cc(c(F)cc1CC(=O)O)-c1cccc(n1)OC2
InChIInChI=1S/C23H17FN2O5/c24-18-9-16(10-23(27)28)21-11-17(18)19-2-1-3-22(26-19)31-13-15-5-4-14(12-25)8-20(15)29-6-7-30-21/h1-5,8-9,11H,6-7,10,13H2,(H,27,28)
InChIKeyJCJLBCVZKKDITC-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.74
Rot. Bonds2

About 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid

2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid (PubChem CID 166136512) has the molecular formula C23H17FN2O5 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid.

Molecular Properties

Compound Name2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid
PubChem CID166136512
Molecular FormulaC23H17FN2O5
Molecular Weight420.40 g/mol
Exact Mass420.11
IUPAC Name2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid
SMILESN#Cc1ccc2c(c1)OCCOc1cc(c(F)cc1CC(=O)O)-c1cccc(n1)OC2
InChIInChI=1S/C23H17FN2O5/c24-18-9-16(10-23(27)28)21-11-17(18)19-2-1-3-22(26-19)31-13-15-5-4-14(12-25)8-20(15)29-6-7-30-21/h1-5,8-9,11H,6-7,10,13H2,(H,27,28)
InChIKeyJCJLBCVZKKDITC-UHFFFAOYSA-N
XLogP3.74
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid with MolForge

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Related Compounds

2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid
CID 166136235
21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile
CID 166136571
methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136283
2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetohydrazide
CID 178144049
N-(5-cyano-2-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 66853812
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 170281549
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid
CID 177320769
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid
CID 22282481

Frequently Asked Questions

What is the IUPAC name of 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid?
The IUPAC name of 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid (CID 166136512) is 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid.
What is the SMILES notation for 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid?
The canonical SMILES for 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid is N#Cc1ccc2c(c1)OCCOc1cc(c(F)cc1CC(=O)O)-c1cccc(n1)OC2.
What is the InChIKey of 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid?
The InChIKey is JCJLBCVZKKDITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5/c24-18-9-16(10-23(27)28)21-11-17(18)19-2-1-3-22(26-19)31-13-15-5-4-14(12-25)8-20(15)29-6-7-30-21/h1-5,8-9,11H,6-7,10,13H2,(H,27,28).
What are the key properties of 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid?
2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid has a molecular weight of 420.40 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid is sourced from PubChem (CID 166136512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).