(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide

C23H23N3O4 — CID 159860941

IUPAC(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide
SMILESNC(=O)[C@@H](Cc1cc2c3c(c1)nc(-c1ccc4c(c1)OCO4)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N3O4/c24-22(27)16(14-2-3-14)8-13-9-17-21-20(10-13)28-7-1-6-26(21)23(25-17)15-4-5-18-19(11-15)30-12-29-18/h4-5,9-11,14,16H,1-3,6-8,12H2,(H2,24,27)/t16-/m0/s1
InChIKeyNRDFBKYPWSONIA-INIZCTEOSA-N
MW405.45 g/mol
LogP3.27
Rot. Bonds5

About (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide

(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide (PubChem CID 159860941) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide
PubChem CID159860941
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide
SMILESNC(=O)[C@@H](Cc1cc2c3c(c1)nc(-c1ccc4c(c1)OCO4)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N3O4/c24-22(27)16(14-2-3-14)8-13-9-17-21-20(10-13)28-7-1-6-26(21)23(25-17)15-4-5-18-19(11-15)30-12-29-18/h4-5,9-11,14,16H,1-3,6-8,12H2,(H2,24,27)/t16-/m0/s1
InChIKeyNRDFBKYPWSONIA-INIZCTEOSA-N
XLogP3.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide?
The IUPAC name of (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide (CID 159860941) is (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide.
What is the SMILES notation for (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide?
The canonical SMILES for (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide is NC(=O)[C@@H](Cc1cc2c3c(c1)nc(-c1ccc4c(c1)OCO4)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide?
The InChIKey is NRDFBKYPWSONIA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O4/c24-22(27)16(14-2-3-14)8-13-9-17-21-20(10-13)28-7-1-6-26(21)23(25-17)15-4-5-18-19(11-15)30-12-29-18/h4-5,9-11,14,16H,1-3,6-8,12H2,(H2,24,27)/t16-/m0/s1.
What are the key properties of (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide?
(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide has a molecular weight of 405.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide is sourced from PubChem (CID 159860941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).