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

C19H27FN2O — CID 58495334

IUPAC5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCC[C@H](F)CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3
InChIInChI=1S/C19H27FN2O/c1-2-15(20)12-22-9-10-23-17-11-14-5-7-21-8-6-16(14)18(19(17)22)13-3-4-13/h11,13,15,21H,2-10,12H2,1H3/t15-/m0/s1
InChIKeyQAKWPTFCLCDGQM-HNNXBMFYSA-N
MW318.44 g/mol
LogP3.20
Rot. Bonds4

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

5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 58495334) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID58495334
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCC[C@H](F)CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3
InChIInChI=1S/C19H27FN2O/c1-2-15(20)12-22-9-10-23-17-11-14-5-7-21-8-6-16(14)18(19(17)22)13-3-4-13/h11,13,15,21H,2-10,12H2,1H3/t15-/m0/s1
InChIKeyQAKWPTFCLCDGQM-HNNXBMFYSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 58495334) is 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-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)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is CC[C@H](F)CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3.
What is the InChIKey of 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is QAKWPTFCLCDGQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-2-15(20)12-22-9-10-23-17-11-14-5-7-21-8-6-16(14)18(19(17)22)13-3-4-13/h11,13,15,21H,2-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 318.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(2S)-2-fluorobutyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 58495334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).