(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

C20H16F2N6O2 — CID 155128524

IUPAC(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
SMILESCn1nc(F)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C20H16F2N6O2/c1-27-14(5-17(22)26-27)11-4-16-20(28-9-24-25-19(11)28)23-6-12-13(21)2-3-15-18(12)10(7-29-15)8-30-16/h2-5,9-10,23H,6-8H2,1H3/t10-/m0/s1
InChIKeyJFWWGAUSPJOONR-JTQLQIEISA-N
MW410.38 g/mol
LogP2.89
Rot. Bonds1

About (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

(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 (PubChem CID 155128524) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155128524
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name(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
SMILESCn1nc(F)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C20H16F2N6O2/c1-27-14(5-17(22)26-27)11-4-16-20(28-9-24-25-19(11)28)23-6-12-13(21)2-3-15-18(12)10(7-29-15)8-30-16/h2-5,9-10,23H,6-8H2,1H3/t10-/m0/s1
InChIKeyJFWWGAUSPJOONR-JTQLQIEISA-N
XLogP2.89
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nc(F)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2.
What is the InChIKey of (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?
The InChIKey is JFWWGAUSPJOONR-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16F2N6O2/c1-27-14(5-17(22)26-27)11-4-16-20(28-9-24-25-19(11)28)23-6-12-13(21)2-3-15-18(12)10(7-29-15)8-30-16/h2-5,9-10,23H,6-8H2,1H3/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.38 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155128524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).