1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea

C23H26N4O2 — CID 126690872

IUPAC1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2NC(=O)Nc1ccc(C2C=N2)cc1
InChIInChI=1S/C23H26N4O2/c1-23-9-10-27(2)20(11-15-5-8-17(28)12-18(15)23)21(23)26-22(29)25-16-6-3-14(4-7-16)19-13-24-19/h3-8,12-13,19-21,28H,9-11H2,1-2H3,(H2,25,26,29)/t19?,20-,21+,23+/m1/s1
InChIKeyPXZGPKBRBBARDF-VEPKZSNGSA-N
MW390.49 g/mol
LogP3.23
Rot. Bonds3

About 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea

1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea (PubChem CID 126690872) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea.

Molecular Properties

Compound Name1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
PubChem CID126690872
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2NC(=O)Nc1ccc(C2C=N2)cc1
InChIInChI=1S/C23H26N4O2/c1-23-9-10-27(2)20(11-15-5-8-17(28)12-18(15)23)21(23)26-22(29)25-16-6-3-14(4-7-16)19-13-24-19/h3-8,12-13,19-21,28H,9-11H2,1-2H3,(H2,25,26,29)/t19?,20-,21+,23+/m1/s1
InChIKeyPXZGPKBRBBARDF-VEPKZSNGSA-N
XLogP3.23
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
The IUPAC name of 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea (CID 126690872) is 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea.
What is the SMILES notation for 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
The canonical SMILES for 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea is CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2NC(=O)Nc1ccc(C2C=N2)cc1.
What is the InChIKey of 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
The InChIKey is PXZGPKBRBBARDF-VEPKZSNGSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-23-9-10-27(2)20(11-15-5-8-17(28)12-18(15)23)21(23)26-22(29)25-16-6-3-14(4-7-16)19-13-24-19/h3-8,12-13,19-21,28H,9-11H2,1-2H3,(H2,25,26,29)/t19?,20-,21+,23+/m1/s1.
What are the key properties of 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea has a molecular weight of 390.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea is sourced from PubChem (CID 126690872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).