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

C19H27FN2O — CID 58495292

IUPAC(3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESC[C@H]1COc2cc3c(c(C4CC4)c2N1CCCF)CCNCC3
InChIInChI=1S/C19H27FN2O/c1-13-12-23-17-11-15-5-8-21-9-6-16(15)18(14-3-4-14)19(17)22(13)10-2-7-20/h11,13-14,21H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyKDIBFFUXEUYVDE-ZDUSSCGKSA-N
MW318.44 g/mol
LogP3.20
Rot. Bonds4

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

(3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 58495292) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name(3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID58495292
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name(3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESC[C@H]1COc2cc3c(c(C4CC4)c2N1CCCF)CCNCC3
InChIInChI=1S/C19H27FN2O/c1-13-12-23-17-11-15-5-8-21-9-6-16(15)18(14-3-4-14)19(17)22(13)10-2-7-20/h11,13-14,21H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyKDIBFFUXEUYVDE-ZDUSSCGKSA-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 (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 58495292) is (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is C[C@H]1COc2cc3c(c(C4CC4)c2N1CCCF)CCNCC3.
What is the InChIKey of (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is KDIBFFUXEUYVDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-13-12-23-17-11-15-5-8-21-9-6-16(15)18(14-3-4-14)19(17)22(13)10-2-7-20/h11,13-14,21H,2-10,12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-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 (3S)-5-cyclopropyl-4-(3-fluoropropyl)-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 58495292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).