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

C16H23N5O — CID 131649959

IUPAC7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cncc1CN1CCOC2C(Cn3ccnc3)CCC21
InChIInChI=1S/C16H23N5O/c1-19-11-18-8-14(19)10-21-6-7-22-16-13(2-3-15(16)21)9-20-5-4-17-12-20/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3
InChIKeyZQONSCPOQSCEHM-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.30
Rot. Bonds4

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

7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 131649959) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID131649959
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cncc1CN1CCOC2C(Cn3ccnc3)CCC21
InChIInChI=1S/C16H23N5O/c1-19-11-18-8-14(19)10-21-6-7-22-16-13(2-3-15(16)21)9-20-5-4-17-12-20/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3
InChIKeyZQONSCPOQSCEHM-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

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

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Related Compounds

9-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 91832513
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403624
(4aR,7S,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520941
(4aR,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520942
(4aS,7S,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520943
4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131656144
7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155842453
4-Ethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine
CID 24076258
N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79071615
N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79071708
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 79077642
(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403623

Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-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-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 131649959) is 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-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-[(3-methylimidazol-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-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cn1cncc1CN1CCOC2C(Cn3ccnc3)CCC21.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is ZQONSCPOQSCEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19-11-18-8-14(19)10-21-6-7-22-16-13(2-3-15(16)21)9-20-5-4-17-12-20/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3.
What are the key properties of 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-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-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 131649959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).