(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

C21H17FN6O5 — CID 155286303

IUPAC(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
SMILESCn1[nH]c(=O)cc1-c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C21H17FN6O5/c1-26-14(5-17(29)25-26)11-4-16-20(28-9-23-24-19(11)28)27(21(30)31)6-12-13(22)2-3-15-18(12)10(7-32-15)8-33-16/h2-5,9-10H,6-8H2,1H3,(H,25,29)(H,30,31)/t10-/m0/s1
InChIKeyNURLTPKUCAHPSK-JTQLQIEISA-N
MW452.40 g/mol
LogP2.12
Rot. Bonds1

About (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

(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 (PubChem CID 155286303) has the molecular formula C21H17FN6O5 and a molecular weight of 452.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155286303
Molecular FormulaC21H17FN6O5
Molecular Weight452.40 g/mol
Exact Mass452.12
IUPAC Name(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
SMILESCn1[nH]c(=O)cc1-c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C21H17FN6O5/c1-26-14(5-17(29)25-26)11-4-16-20(28-9-23-24-19(11)28)27(21(30)31)6-12-13(22)2-3-15-18(12)10(7-32-15)8-33-16/h2-5,9-10H,6-8H2,1H3,(H,25,29)(H,30,31)/t10-/m0/s1
InChIKeyNURLTPKUCAHPSK-JTQLQIEISA-N
XLogP2.12
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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)-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)-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
(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-[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
(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
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)-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-(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)-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-[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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1[nH]c(=O)cc1-c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2.
What is the InChIKey of (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?
The InChIKey is NURLTPKUCAHPSK-JTQLQIEISA-N. The full InChI is InChI=1S/C21H17FN6O5/c1-26-14(5-17(29)25-26)11-4-16-20(28-9-23-24-19(11)28)27(21(30)31)6-12-13(22)2-3-15-18(12)10(7-32-15)8-33-16/h2-5,9-10H,6-8H2,1H3,(H,25,29)(H,30,31)/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.40 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155286303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).