(2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide

C24H23FN6O3 — CID 126700824

IUPAC(2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide
SMILESNC(=O)[C@H](Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)c(F)c1)n3CCCCO2)C1CC1
InChIInChI=1S/C24H23FN6O3/c25-17-9-14(5-6-16(17)23-27-12-28-30-23)24-29-18-10-15(34-21(22(26)32)13-3-4-13)11-19-20(18)31(24)7-1-2-8-33-19/h5-6,9-13,21H,1-4,7-8H2,(H2,26,32)(H,27,28,30)/t21-/m1/s1
InChIKeyHXMZOPYIIFCYOI-OAQYLSRUSA-N
MW462.49 g/mol
LogP3.44
Rot. Bonds6

About (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide

(2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide (PubChem CID 126700824) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide.

Molecular Properties

Compound Name(2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide
PubChem CID126700824
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name(2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide
SMILESNC(=O)[C@H](Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)c(F)c1)n3CCCCO2)C1CC1
InChIInChI=1S/C24H23FN6O3/c25-17-9-14(5-6-16(17)23-27-12-28-30-23)24-29-18-10-15(34-21(22(26)32)13-3-4-13)11-19-20(18)31(24)7-1-2-8-33-19/h5-6,9-13,21H,1-4,7-8H2,(H2,26,32)(H,27,28,30)/t21-/m1/s1
InChIKeyHXMZOPYIIFCYOI-OAQYLSRUSA-N
XLogP3.44
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide?
The IUPAC name of (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide (CID 126700824) is (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide.
What is the SMILES notation for (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide?
The canonical SMILES for (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide is NC(=O)[C@H](Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)c(F)c1)n3CCCCO2)C1CC1.
What is the InChIKey of (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide?
The InChIKey is HXMZOPYIIFCYOI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23FN6O3/c25-17-9-14(5-6-16(17)23-27-12-28-30-23)24-29-18-10-15(34-21(22(26)32)13-3-4-13)11-19-20(18)31(24)7-1-2-8-33-19/h5-6,9-13,21H,1-4,7-8H2,(H2,26,32)(H,27,28,30)/t21-/m1/s1.
What are the key properties of (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide?
(2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide has a molecular weight of 462.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopropyl-2-[[2-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]acetamide is sourced from PubChem (CID 126700824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).