(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C18H25N3O3 — CID 56868087

IUPAC(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCCc1cc(C(=O)N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)no1
InChIInChI=1S/C18H25N3O3/c1-2-4-14-8-15(19-24-14)18(23)20-9-12-7-13(11-20)16-5-3-6-17(22)21(16)10-12/h8,12-13,16H,2-7,9-11H2,1H3/t12-,13-,16+/m1/s1
InChIKeyUWKFCNMLGWYFFG-IOASZLSFSA-N
MW331.42 g/mol
LogP2.10
Rot. Bonds3

About (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 56868087) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID56868087
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCCc1cc(C(=O)N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)no1
InChIInChI=1S/C18H25N3O3/c1-2-4-14-8-15(19-24-14)18(23)20-9-12-7-13(11-20)16-5-3-6-17(22)21(16)10-12/h8,12-13,16H,2-7,9-11H2,1H3/t12-,13-,16+/m1/s1
InChIKeyUWKFCNMLGWYFFG-IOASZLSFSA-N
XLogP2.10
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 56868087) is (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCCc1cc(C(=O)N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)no1.
What is the InChIKey of (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is UWKFCNMLGWYFFG-IOASZLSFSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-4-14-8-15(19-24-14)18(23)20-9-12-7-13(11-20)16-5-3-6-17(22)21(16)10-12/h8,12-13,16H,2-7,9-11H2,1H3/t12-,13-,16+/m1/s1.
What are the key properties of (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 331.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 56868087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).