(5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide

C17H18FN5O4 — CID 58746315

IUPAC(5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNC(=O)[C@H]1CN(c2cc(F)c3c(c2)OCCc2c(NC)n[nH]c2-3)C(=O)O1
InChIInChI=1S/C17H18FN5O4/c1-19-15-9-3-4-26-11-6-8(5-10(18)13(11)14(9)21-22-15)23-7-12(16(24)20-2)27-17(23)25/h5-6,12H,3-4,7H2,1-2H3,(H,20,24)(H2,19,21,22)/t12-/m1/s1
InChIKeyUIGAUZPDQPIZRW-GFCCVEGCSA-N
MW375.36 g/mol
LogP1.26
Rot. Bonds3

About (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide

(5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58746315) has the molecular formula C17H18FN5O4 and a molecular weight of 375.36 g/mol. Its IUPAC name is (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID58746315
Molecular FormulaC17H18FN5O4
Molecular Weight375.36 g/mol
Exact Mass375.13
IUPAC Name(5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNC(=O)[C@H]1CN(c2cc(F)c3c(c2)OCCc2c(NC)n[nH]c2-3)C(=O)O1
InChIInChI=1S/C17H18FN5O4/c1-19-15-9-3-4-26-11-6-8(5-10(18)13(11)14(9)21-22-15)23-7-12(16(24)20-2)27-17(23)25/h5-6,12H,3-4,7H2,1-2H3,(H,20,24)(H2,19,21,22)/t12-/m1/s1
InChIKeyUIGAUZPDQPIZRW-GFCCVEGCSA-N
XLogP1.26
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58746315) is (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide is CNC(=O)[C@H]1CN(c2cc(F)c3c(c2)OCCc2c(NC)n[nH]c2-3)C(=O)O1.
What is the InChIKey of (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is UIGAUZPDQPIZRW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18FN5O4/c1-19-15-9-3-4-26-11-6-8(5-10(18)13(11)14(9)21-22-15)23-7-12(16(24)20-2)27-17(23)25/h5-6,12H,3-4,7H2,1-2H3,(H,20,24)(H2,19,21,22)/t12-/m1/s1.
What are the key properties of (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 375.36 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[10-fluoro-3-(methylamino)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58746315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).