12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

C16H16ClN5O — CID 87255924

IUPAC12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCC(C)c1cnc(-c2cn3c(n2)-c2cnc(Cl)cc2OCC3)[nH]1
InChIInChI=1S/C16H16ClN5O/c1-9(2)11-7-19-15(20-11)12-8-22-3-4-23-13-5-14(17)18-6-10(13)16(22)21-12/h5-9H,3-4H2,1-2H3,(H,19,20)
InChIKeyKRSDSGPZJRSAEX-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.50
Rot. Bonds2

About 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (PubChem CID 87255924) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.

Molecular Properties

Compound Name12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
PubChem CID87255924
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCC(C)c1cnc(-c2cn3c(n2)-c2cnc(Cl)cc2OCC3)[nH]1
InChIInChI=1S/C16H16ClN5O/c1-9(2)11-7-19-15(20-11)12-8-22-3-4-23-13-5-14(17)18-6-10(13)16(22)21-12/h5-9H,3-4H2,1-2H3,(H,19,20)
InChIKeyKRSDSGPZJRSAEX-UHFFFAOYSA-N
XLogP3.50
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The IUPAC name of 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (CID 87255924) is 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.
What is the SMILES notation for 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The canonical SMILES for 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is CC(C)c1cnc(-c2cn3c(n2)-c2cnc(Cl)cc2OCC3)[nH]1.
What is the InChIKey of 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The InChIKey is KRSDSGPZJRSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-9(2)11-7-19-15(20-11)12-8-22-3-4-23-13-5-14(17)18-6-10(13)16(22)21-12/h5-9H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene has a molecular weight of 329.79 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is sourced from PubChem (CID 87255924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).