7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H23N5O — CID 134078307

IUPAC7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cc(CN2CCOC3C(Cn4ccnc4)CCC32)cn1
InChIInChI=1S/C16H23N5O/c1-19-9-13(8-18-19)10-21-6-7-22-16-14(2-3-15(16)21)11-20-5-4-17-12-20/h4-5,8-9,12,14-16H,2-3,6-7,10-11H2,1H3
InChIKeyQVGJIRBOZXNYIV-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.30
Rot. Bonds4

About 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 134078307) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID134078307
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cc(CN2CCOC3C(Cn4ccnc4)CCC32)cn1
InChIInChI=1S/C16H23N5O/c1-19-9-13(8-18-19)10-21-6-7-22-16-14(2-3-15(16)21)11-20-5-4-17-12-20/h4-5,8-9,12,14-16H,2-3,6-7,10-11H2,1H3
InChIKeyQVGJIRBOZXNYIV-UHFFFAOYSA-N
XLogP1.30
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 134078307) is 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cn1cc(CN2CCOC3C(Cn4ccnc4)CCC32)cn1.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is QVGJIRBOZXNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19-9-13(8-18-19)10-21-6-7-22-16-14(2-3-15(16)21)11-20-5-4-17-12-20/h4-5,8-9,12,14-16H,2-3,6-7,10-11H2,1H3.
What are the key properties of 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 301.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 134078307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).