oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

C20H24N4O2 — CID 163336169

IUPACoxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESO=C(C1CCOCC1)N1[C@@H]2CC[C@H]1Cc1nnc(-c3ccccc3)n1C2
InChIInChI=1S/C20H24N4O2/c25-20(15-8-10-26-11-9-15)24-16-6-7-17(24)13-23-18(12-16)21-22-19(23)14-4-2-1-3-5-14/h1-5,15-17H,6-13H2/t16-,17+/m0/s1
InChIKeyZPPGMIIUBLGAJU-DLBZAZTESA-N
MW352.44 g/mol
LogP2.29
Rot. Bonds2

About oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (PubChem CID 163336169) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
PubChem CID163336169
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Nameoxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESO=C(C1CCOCC1)N1[C@@H]2CC[C@H]1Cc1nnc(-c3ccccc3)n1C2
InChIInChI=1S/C20H24N4O2/c25-20(15-8-10-26-11-9-15)24-16-6-7-17(24)13-23-18(12-16)21-22-19(23)14-4-2-1-3-5-14/h1-5,15-17H,6-13H2/t16-,17+/m0/s1
InChIKeyZPPGMIIUBLGAJU-DLBZAZTESA-N
XLogP2.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The IUPAC name of oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (CID 163336169) is oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The canonical SMILES for oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is O=C(C1CCOCC1)N1[C@@H]2CC[C@H]1Cc1nnc(-c3ccccc3)n1C2.
What is the InChIKey of oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The InChIKey is ZPPGMIIUBLGAJU-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N4O2/c25-20(15-8-10-26-11-9-15)24-16-6-7-17(24)13-23-18(12-16)21-22-19(23)14-4-2-1-3-5-14/h1-5,15-17H,6-13H2/t16-,17+/m0/s1.
What are the key properties of oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone has a molecular weight of 352.44 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is sourced from PubChem (CID 163336169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).