(2S)-2-[[2-[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

C23H24N6O3 — CID 126701029

IUPAC(2S)-2-[[2-[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(-c1ccc(-c4ncn[nH]4)cc1)n3CCCCO2)C(N)=O
InChIInChI=1S/C23H24N6O3/c1-2-18(21(24)30)32-16-11-17-20-19(12-16)31-10-4-3-9-29(20)23(27-17)15-7-5-14(6-8-15)22-25-13-26-28-22/h5-8,11-13,18H,2-4,9-10H2,1H3,(H2,24,30)(H,25,26,28)/t18-/m0/s1
InChIKeyFXNPXFSTJWGUJP-SFHVURJKSA-N
MW432.48 g/mol
LogP3.30
Rot. Bonds6

About (2S)-2-[[2-[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-[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 126701029) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-2-[[2-[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-[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 CID126701029
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name(2S)-2-[[2-[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(-c1ccc(-c4ncn[nH]4)cc1)n3CCCCO2)C(N)=O
InChIInChI=1S/C23H24N6O3/c1-2-18(21(24)30)32-16-11-17-20-19(12-16)31-10-4-3-9-29(20)23(27-17)15-7-5-14(6-8-15)22-25-13-26-28-22/h5-8,11-13,18H,2-4,9-10H2,1H3,(H2,24,30)(H,25,26,28)/t18-/m0/s1
InChIKeyFXNPXFSTJWGUJP-SFHVURJKSA-N
XLogP3.30
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[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-[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 126701029) is (2S)-2-[[2-[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-[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-[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(-c1ccc(-c4ncn[nH]4)cc1)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[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 FXNPXFSTJWGUJP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-2-18(21(24)30)32-16-11-17-20-19(12-16)31-10-4-3-9-29(20)23(27-17)15-7-5-14(6-8-15)22-25-13-26-28-22/h5-8,11-13,18H,2-4,9-10H2,1H3,(H2,24,30)(H,25,26,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[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-[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 432.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[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 126701029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).