(2S)-2-[[2-[2,5-difluoro-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]butanamide

C23H22F2N6O3 — CID 126700513

IUPAC(2S)-2-[[2-[2,5-difluoro-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]butanamide
SMILESCC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c(-c4ncn[nH]4)cc1F)n3CCCCO2)C(N)=O
InChIInChI=1S/C23H22F2N6O3/c1-2-18(21(26)32)34-12-7-17-20-19(8-12)33-6-4-3-5-31(20)23(29-17)14-10-15(24)13(9-16(14)25)22-27-11-28-30-22/h7-11,18H,2-6H2,1H3,(H2,26,32)(H,27,28,30)/t18-/m0/s1
InChIKeyLUPKRCLEGWYINO-SFHVURJKSA-N
MW468.46 g/mol
LogP3.58
Rot. Bonds6

About (2S)-2-[[2-[2,5-difluoro-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]butanamide

(2S)-2-[[2-[2,5-difluoro-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]butanamide (PubChem CID 126700513) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is (2S)-2-[[2-[2,5-difluoro-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]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[2,5-difluoro-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]butanamide
PubChem CID126700513
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name(2S)-2-[[2-[2,5-difluoro-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]butanamide
SMILESCC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c(-c4ncn[nH]4)cc1F)n3CCCCO2)C(N)=O
InChIInChI=1S/C23H22F2N6O3/c1-2-18(21(26)32)34-12-7-17-20-19(8-12)33-6-4-3-5-31(20)23(29-17)14-10-15(24)13(9-16(14)25)22-27-11-28-30-22/h7-11,18H,2-6H2,1H3,(H2,26,32)(H,27,28,30)/t18-/m0/s1
InChIKeyLUPKRCLEGWYINO-SFHVURJKSA-N
XLogP3.58
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[2,5-difluoro-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2,5-difluoro-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]butanamide?
The IUPAC name of (2S)-2-[[2-[2,5-difluoro-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]butanamide (CID 126700513) is (2S)-2-[[2-[2,5-difluoro-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]butanamide.
What is the SMILES notation for (2S)-2-[[2-[2,5-difluoro-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]butanamide?
The canonical SMILES for (2S)-2-[[2-[2,5-difluoro-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]butanamide is CC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c(-c4ncn[nH]4)cc1F)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[2,5-difluoro-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]butanamide?
The InChIKey is LUPKRCLEGWYINO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-2-18(21(26)32)34-12-7-17-20-19(8-12)33-6-4-3-5-31(20)23(29-17)14-10-15(24)13(9-16(14)25)22-27-11-28-30-22/h7-11,18H,2-6H2,1H3,(H2,26,32)(H,27,28,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[2,5-difluoro-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]butanamide?
(2S)-2-[[2-[2,5-difluoro-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]butanamide has a molecular weight of 468.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2,5-difluoro-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]butanamide is sourced from PubChem (CID 126700513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).