[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone

C17H23N5O3 — CID 163336748

IUPAC[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)c1noc(C)c1COC
InChIInChI=1S/C17H23N5O3/c1-4-14-18-19-15-7-11-5-6-12(8-21(14)15)22(11)17(23)16-13(9-24-3)10(2)25-20-16/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyWKZCPKANKHXRAR-NWDGAFQWSA-N
MW345.40 g/mol
LogP1.51
Rot. Bonds4

About [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone

[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 163336748) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID163336748
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)c1noc(C)c1COC
InChIInChI=1S/C17H23N5O3/c1-4-14-18-19-15-7-11-5-6-12(8-21(14)15)22(11)17(23)16-13(9-24-3)10(2)25-20-16/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyWKZCPKANKHXRAR-NWDGAFQWSA-N
XLogP1.51
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (CID 163336748) is [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is CCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)c1noc(C)c1COC.
What is the InChIKey of [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is WKZCPKANKHXRAR-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-4-14-18-19-15-7-11-5-6-12(8-21(14)15)22(11)17(23)16-13(9-24-3)10(2)25-20-16/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 345.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 163336748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).