[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C17H20ClN3O2 — CID 97351520

IUPAC[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC[C@H]1CN(C(=O)c2cc(C(C)C)[nH]n2)c2cccc(Cl)c2O1
InChIInChI=1S/C17H20ClN3O2/c1-4-11-9-21(15-7-5-6-12(18)16(15)23-11)17(22)14-8-13(10(2)3)19-20-14/h5-8,10-11H,4,9H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyLHKZKZHJRGROBG-NSHDSACASA-N
MW333.82 g/mol
LogP4.00
Rot. Bonds3

About [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 97351520) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID97351520
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC[C@H]1CN(C(=O)c2cc(C(C)C)[nH]n2)c2cccc(Cl)c2O1
InChIInChI=1S/C17H20ClN3O2/c1-4-11-9-21(15-7-5-6-12(18)16(15)23-11)17(22)14-8-13(10(2)3)19-20-14/h5-8,10-11H,4,9H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyLHKZKZHJRGROBG-NSHDSACASA-N
XLogP4.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 97351520) is [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC[C@H]1CN(C(=O)c2cc(C(C)C)[nH]n2)c2cccc(Cl)c2O1.
What is the InChIKey of [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is LHKZKZHJRGROBG-NSHDSACASA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-4-11-9-21(15-7-5-6-12(18)16(15)23-11)17(22)14-8-13(10(2)3)19-20-14/h5-8,10-11H,4,9H2,1-3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 333.82 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 97351520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).