[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C18H20FN3O3 — CID 146111396

IUPAC[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCOc4cc(F)ccc4C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C18H20FN3O3/c1-10-7-14-16(11(2)25-10)20-21-17(14)18(23)22-5-6-24-15-8-13(19)4-3-12(15)9-22/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,20,21)/t10-,11+/m1/s1
InChIKeySABYMYMYOZNTDA-MNOVXSKESA-N
MW345.37 g/mol
LogP2.61
Rot. Bonds1

About [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 146111396) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID146111396
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCOc4cc(F)ccc4C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C18H20FN3O3/c1-10-7-14-16(11(2)25-10)20-21-17(14)18(23)22-5-6-24-15-8-13(19)4-3-12(15)9-22/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,20,21)/t10-,11+/m1/s1
InChIKeySABYMYMYOZNTDA-MNOVXSKESA-N
XLogP2.61
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 146111396) is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is C[C@@H]1Cc2c(C(=O)N3CCOc4cc(F)ccc4C3)n[nH]c2[C@H](C)O1.
What is the InChIKey of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is SABYMYMYOZNTDA-MNOVXSKESA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-10-7-14-16(11(2)25-10)20-21-17(14)18(23)22-5-6-24-15-8-13(19)4-3-12(15)9-22/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 345.37 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 146111396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).