(5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide

C17H18N4O4 — CID 58746282

IUPAC(5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCCc1[nH]nc2c1CCOc1cc(N3C[C@H](C(N)=O)OC3=O)ccc1-2
InChIInChI=1S/C17H18N4O4/c1-2-12-10-5-6-24-13-7-9(3-4-11(13)15(10)20-19-12)21-8-14(16(18)22)25-17(21)23/h3-4,7,14H,2,5-6,8H2,1H3,(H2,18,22)(H,19,20)/t14-/m1/s1
InChIKeyZEBLZQJUHSMQTG-CQSZACIVSA-N
MW342.36 g/mol
LogP1.38
Rot. Bonds3

About (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide

(5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58746282) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID58746282
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCCc1[nH]nc2c1CCOc1cc(N3C[C@H](C(N)=O)OC3=O)ccc1-2
InChIInChI=1S/C17H18N4O4/c1-2-12-10-5-6-24-13-7-9(3-4-11(13)15(10)20-19-12)21-8-14(16(18)22)25-17(21)23/h3-4,7,14H,2,5-6,8H2,1H3,(H2,18,22)(H,19,20)/t14-/m1/s1
InChIKeyZEBLZQJUHSMQTG-CQSZACIVSA-N
XLogP1.38
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58746282) is (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide is CCc1[nH]nc2c1CCOc1cc(N3C[C@H](C(N)=O)OC3=O)ccc1-2.
What is the InChIKey of (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is ZEBLZQJUHSMQTG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-12-10-5-6-24-13-7-9(3-4-11(13)15(10)20-19-12)21-8-14(16(18)22)25-17(21)23/h3-4,7,14H,2,5-6,8H2,1H3,(H2,18,22)(H,19,20)/t14-/m1/s1.
What are the key properties of (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58746282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).