(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide

C21H21N5O4 — CID 126699963

IUPAC(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide
SMILESCC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C21H21N5O4/c1-2-15(19(22)27)29-12-9-14-18-17(10-12)28-7-3-6-26(18)20(24-14)11-4-5-16-13(8-11)25-21(23)30-16/h4-5,8-10,15H,2-3,6-7H2,1H3,(H2,22,27)(H2,23,25)/t15-/m0/s1
InChIKeyZWAWRWAQBOEHJD-HNNXBMFYSA-N
MW407.43 g/mol
LogP2.85
Rot. Bonds5

About (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide

(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide (PubChem CID 126699963) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide
PubChem CID126699963
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide
SMILESCC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C21H21N5O4/c1-2-15(19(22)27)29-12-9-14-18-17(10-12)28-7-3-6-26(18)20(24-14)11-4-5-16-13(8-11)25-21(23)30-16/h4-5,8-10,15H,2-3,6-7H2,1H3,(H2,22,27)(H2,23,25)/t15-/m0/s1
InChIKeyZWAWRWAQBOEHJD-HNNXBMFYSA-N
XLogP2.85
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),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-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
The IUPAC name of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide (CID 126699963) is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide is CC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
The InChIKey is ZWAWRWAQBOEHJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-15(19(22)27)29-12-9-14-18-17(10-12)28-7-3-6-26(18)20(24-14)11-4-5-16-13(8-11)25-21(23)30-16/h4-5,8-10,15H,2-3,6-7H2,1H3,(H2,22,27)(H2,23,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide has a molecular weight of 407.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide is sourced from PubChem (CID 126699963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).