(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C21H21N7O3 — CID 126699994

IUPAC(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)nnc4c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H21N7O3/c1-11(19(22)29)31-13-9-16-18-17(10-13)30-7-3-2-6-28(18)20(24-16)12-4-5-14-15(8-12)26-27-21(23)25-14/h4-5,8-11H,2-3,6-7H2,1H3,(H2,22,29)(H2,23,25,27)/t11-/m0/s1
InChIKeyIWTPWLVQNOYAOH-NSHDSACASA-N
MW419.45 g/mol
LogP2.05
Rot. Bonds4

About (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126699994) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126699994
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)nnc4c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H21N7O3/c1-11(19(22)29)31-13-9-16-18-17(10-13)30-7-3-2-6-28(18)20(24-16)12-4-5-14-15(8-12)26-27-21(23)25-14/h4-5,8-11H,2-3,6-7H2,1H3,(H2,22,29)(H2,23,25,27)/t11-/m0/s1
InChIKeyIWTPWLVQNOYAOH-NSHDSACASA-N
XLogP2.05
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 126699994) is (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)nnc4c1)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is IWTPWLVQNOYAOH-NSHDSACASA-N. The full InChI is InChI=1S/C21H21N7O3/c1-11(19(22)29)31-13-9-16-18-17(10-13)30-7-3-2-6-28(18)20(24-16)12-4-5-14-15(8-12)26-27-21(23)25-14/h4-5,8-11H,2-3,6-7H2,1H3,(H2,22,29)(H2,23,25,27)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 419.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 126699994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).