1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone

C15H23N3O4 — CID 146111099

IUPAC1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCOCCO2)c2c1[C@H](C)O[C@H](C)C2
InChIInChI=1S/C15H23N3O4/c1-4-17-14-11(3)22-10(2)9-12(14)13(16-17)15(19)18-5-6-20-7-8-21-18/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyFFPFVJMPBQLOPR-MNOVXSKESA-N
MW309.37 g/mol
LogP1.33
Rot. Bonds2

About 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone

1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone (PubChem CID 146111099) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
PubChem CID146111099
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCOCCO2)c2c1[C@H](C)O[C@H](C)C2
InChIInChI=1S/C15H23N3O4/c1-4-17-14-11(3)22-10(2)9-12(14)13(16-17)15(19)18-5-6-20-7-8-21-18/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyFFPFVJMPBQLOPR-MNOVXSKESA-N
XLogP1.33
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The IUPAC name of 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone (CID 146111099) is 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone.
What is the SMILES notation for 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The canonical SMILES for 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone is CCn1nc(C(=O)N2CCOCCO2)c2c1[C@H](C)O[C@H](C)C2.
What is the InChIKey of 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The InChIKey is FFPFVJMPBQLOPR-MNOVXSKESA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-17-14-11(3)22-10(2)9-12(14)13(16-17)15(19)18-5-6-20-7-8-21-18/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone has a molecular weight of 309.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 146111099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).