(5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

C16H16FN5O4 — CID 58746227

IUPAC(5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNc1n[nH]c2c1CCOc1c-2ccc(N2C[C@H](C(N)=O)OC2=O)c1F
InChIInChI=1S/C16H16FN5O4/c1-19-15-8-4-5-25-13-7(12(8)20-21-15)2-3-9(11(13)17)22-6-10(14(18)23)26-16(22)24/h2-3,10H,4-6H2,1H3,(H2,18,23)(H2,19,20,21)/t10-/m1/s1
InChIKeyHJEAODOTFBPJFH-SNVBAGLBSA-N
MW361.33 g/mol
LogP1.00
Rot. Bonds3

About (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58746227) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID58746227
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name(5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNc1n[nH]c2c1CCOc1c-2ccc(N2C[C@H](C(N)=O)OC2=O)c1F
InChIInChI=1S/C16H16FN5O4/c1-19-15-8-4-5-25-13-7(12(8)20-21-15)2-3-9(11(13)17)22-6-10(14(18)23)26-16(22)24/h2-3,10H,4-6H2,1H3,(H2,18,23)(H2,19,20,21)/t10-/m1/s1
InChIKeyHJEAODOTFBPJFH-SNVBAGLBSA-N
XLogP1.00
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58746227) is (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is CNc1n[nH]c2c1CCOc1c-2ccc(N2C[C@H](C(N)=O)OC2=O)c1F.
What is the InChIKey of (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is HJEAODOTFBPJFH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16FN5O4/c1-19-15-8-4-5-25-13-7(12(8)20-21-15)2-3-9(11(13)17)22-6-10(14(18)23)26-16(22)24/h2-3,10H,4-6H2,1H3,(H2,18,23)(H2,19,20,21)/t10-/m1/s1.
What are the key properties of (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 361.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[7-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58746227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).