(15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid

C24H24FN5O5 — CID 155286233

IUPAC(15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
SMILESCC(=O)N1CCC(c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)CC1
InChIInChI=1S/C24H24FN5O5/c1-13(31)28-6-4-14(5-7-28)16-8-20-23(30-12-26-27-22(16)30)29(24(32)33)9-17-18(25)2-3-19-21(17)15(10-34-19)11-35-20/h2-3,8,12,14-15H,4-7,9-11H2,1H3,(H,32,33)/t15-/m0/s1
InChIKeyFOBOMADIZSCFER-HNNXBMFYSA-N
MW481.48 g/mol
LogP3.15
Rot. Bonds1

About (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid

(15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid (PubChem CID 155286233) has the molecular formula C24H24FN5O5 and a molecular weight of 481.48 g/mol. Its IUPAC name is (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid.

Molecular Properties

Compound Name(15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
PubChem CID155286233
Molecular FormulaC24H24FN5O5
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name(15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
SMILESCC(=O)N1CCC(c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)CC1
InChIInChI=1S/C24H24FN5O5/c1-13(31)28-6-4-14(5-7-28)16-8-20-23(30-12-26-27-22(16)30)29(24(32)33)9-17-18(25)2-3-19-21(17)15(10-34-19)11-35-20/h2-3,8,12,14-15H,4-7,9-11H2,1H3,(H,32,33)/t15-/m0/s1
InChIKeyFOBOMADIZSCFER-HNNXBMFYSA-N
XLogP3.15
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid with MolForge

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Related Compounds

(15S)-21-fluoro-10-(5-fluoro-2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286218
(15S)-10-(2,4-dimethylpyrimidin-5-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286215
(15S)-21-fluoro-10-(1-methylimidazol-2-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286157
(15S)-21-fluoro-10-(2-methyl-5-oxo-1H-pyrazol-3-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286303
(15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286191
(15S)-21-fluoro-10-[2-(3-hydroxy-3-methylbutyl)-3-pyridinyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155128585
tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155312189
tert-butyl (15R)-10-(3,5-difluoro-2-pyridinyl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311838
tert-butyl (15R)-21-fluoro-10-(3-methylpyrazin-2-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641266
tert-butyl (15R)-21-fluoro-10-[1-methyl-3-(methylamino)pyrazol-5-yl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641273
tert-butyl (15R)-10-(1,2-dimethylimidazol-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311787
tert-butyl (15R)-21-fluoro-10-[2-(hydroxymethyl)-3-pyridinyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311878

Frequently Asked Questions

What is the IUPAC name of (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?
The IUPAC name of (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid (CID 155286233) is (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid.
What is the SMILES notation for (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?
The canonical SMILES for (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid is CC(=O)N1CCC(c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)CC1.
What is the InChIKey of (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?
The InChIKey is FOBOMADIZSCFER-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN5O5/c1-13(31)28-6-4-14(5-7-28)16-8-20-23(30-12-26-27-22(16)30)29(24(32)33)9-17-18(25)2-3-19-21(17)15(10-34-19)11-35-20/h2-3,8,12,14-15H,4-7,9-11H2,1H3,(H,32,33)/t15-/m0/s1.
What are the key properties of (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?
(15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid has a molecular weight of 481.48 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-10-(1-acetylpiperidin-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid is sourced from PubChem (CID 155286233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).