(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

C21H20FN7O2 — CID 155311979

IUPAC(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
SMILESCCc1nc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@H](CO4)CO3)n(C)n1
InChIInChI=1S/C21H20FN7O2/c1-3-17-25-19(28(2)27-17)12-6-16-21(29-10-24-26-20(12)29)23-7-13-14(22)4-5-15-18(13)11(8-30-15)9-31-16/h4-6,10-11,23H,3,7-9H2,1-2H3/t11-/m1/s1
InChIKeyMWWIJKYGTOAKHC-LLVKDONJSA-N
MW421.44 g/mol
LogP2.71
Rot. Bonds2

About (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

(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 (PubChem CID 155311979) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155311979
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name(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
SMILESCCc1nc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@H](CO4)CO3)n(C)n1
InChIInChI=1S/C21H20FN7O2/c1-3-17-25-19(28(2)27-17)12-6-16-21(29-10-24-26-20(12)29)23-7-13-14(22)4-5-15-18(13)11(8-30-15)9-31-16/h4-6,10-11,23H,3,7-9H2,1-2H3/t11-/m1/s1
InChIKeyMWWIJKYGTOAKHC-LLVKDONJSA-N
XLogP2.71
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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)-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-(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
2-[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]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 155286198
2-[5-[(15R)-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]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 155311537
(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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@H](CO4)CO3)n(C)n1.
What is the InChIKey of (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?
The InChIKey is MWWIJKYGTOAKHC-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-3-17-25-19(28(2)27-17)12-6-16-21(29-10-24-26-20(12)29)23-7-13-14(22)4-5-15-18(13)11(8-30-15)9-31-16/h4-6,10-11,23H,3,7-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.44 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155311979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).