(15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid

C23H23FN6O4 — CID 158570140

IUPAC(15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid
SMILESCCc1nn(C)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@H](CO3)CO2.O=CO
InChIInChI=1S/C22H21FN6O2.CH2O2/c1-3-17-15(8-28(2)27-17)13-6-19-22(29-11-25-26-21(13)29)24-7-14-16(23)4-5-18-20(14)12(9-30-18)10-31-19;2-1-3/h4-6,8,11-12,24H,3,7,9-10H2,1-2H3;1H,(H,2,3)/t12-;/m1./s1
InChIKeyHRZASIHWVCXCPG-UTONKHPSSA-N
MW466.47 g/mol
LogP3.01
Rot. Bonds2

About (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid

(15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid (PubChem CID 158570140) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid.

Molecular Properties

Compound Name(15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid
PubChem CID158570140
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name(15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid
SMILESCCc1nn(C)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@H](CO3)CO2.O=CO
InChIInChI=1S/C22H21FN6O2.CH2O2/c1-3-17-15(8-28(2)27-17)13-6-19-22(29-11-25-26-21(13)29)24-7-14-16(23)4-5-18-20(14)12(9-30-18)10-31-19;2-1-3/h4-6,8,11-12,24H,3,7,9-10H2,1-2H3;1H,(H,2,3)/t12-;/m1./s1
InChIKeyHRZASIHWVCXCPG-UTONKHPSSA-N
XLogP3.01
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid with MolForge

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Related Compounds

(15R)-10-(5-ethyl-2-methyl-1,2,4-triazol-3-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
CID 155311979
(15S)-21-fluoro-10-(3-fluoro-1-methylpyrazol-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
CID 155128524
(15R)-21-fluoro-10-(4-methyl-1,3-oxazol-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
CID 155311563
(15R)-21-fluoro-10-(3-fluoro-2-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
CID 155311489
21-fluoro-10-(6-methyl-2-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
CID 167078476
(15R)-10-[2-(difluoromethyl)-6-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
CID 155311780
(15R)-10-(3-chloro-2-methyl-4-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
CID 167078465
1-[5-[(15S)-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-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 155128505
(15S)-10-ethenyl-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
CID 155128548
(15R)-21-fluoro-10-(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;hydrochloride
CID 165101331
(15R)-21-fluoro-10-[2-(trifluoromethyl)-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
CID 155311851
(15S)-21-fluoro-10-(2-methoxypyrimidin-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
CID 155286083

Frequently Asked Questions

What is the IUPAC name of (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid?
The IUPAC name of (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid (CID 158570140) is (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid.
What is the SMILES notation for (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid?
The canonical SMILES for (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid is CCc1nn(C)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@H](CO3)CO2.O=CO.
What is the InChIKey of (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid?
The InChIKey is HRZASIHWVCXCPG-UTONKHPSSA-N. The full InChI is InChI=1S/C22H21FN6O2.CH2O2/c1-3-17-15(8-28(2)27-17)13-6-19-22(29-11-25-26-21(13)29)24-7-14-16(23)4-5-18-20(14)12(9-30-18)10-31-19;2-1-3/h4-6,8,11-12,24H,3,7,9-10H2,1-2H3;1H,(H,2,3)/t12-;/m1./s1.
What are the key properties of (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid?
(15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid has a molecular weight of 466.47 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid is sourced from PubChem (CID 158570140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).