5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C19H27FN2O2 — CID 53379753

IUPAC5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCO[C@H](CF)CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3
InChIInChI=1S/C19H27FN2O2/c1-23-15(11-20)12-22-8-9-24-17-10-14-4-6-21-7-5-16(14)18(19(17)22)13-2-3-13/h10,13,15,21H,2-9,11-12H2,1H3/t15-/m1/s1
InChIKeyAWLGUNYBSJAYGR-OAHLLOKOSA-N
MW334.44 g/mol
LogP2.44
Rot. Bonds5

About 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 53379753) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID53379753
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCO[C@H](CF)CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3
InChIInChI=1S/C19H27FN2O2/c1-23-15(11-20)12-22-8-9-24-17-10-14-4-6-21-7-5-16(14)18(19(17)22)13-2-3-13/h10,13,15,21H,2-9,11-12H2,1H3/t15-/m1/s1
InChIKeyAWLGUNYBSJAYGR-OAHLLOKOSA-N
XLogP2.44
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 53379753) is 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is CO[C@H](CF)CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3.
What is the InChIKey of 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is AWLGUNYBSJAYGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-23-15(11-20)12-22-8-9-24-17-10-14-4-6-21-7-5-16(14)18(19(17)22)13-2-3-13/h10,13,15,21H,2-9,11-12H2,1H3/t15-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 334.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(2S)-3-fluoro-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 53379753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).