(3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

About (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 23778371) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name	(3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID	23778371
Molecular Formula	C33H35N3O6
Molecular Weight	569.66 g/mol
Exact Mass	569.25
IUPAC Name	(3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILES	O=C(CN1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O)N1CCOCC1
InChI	InChI=1S/C33H35N3O6/c37-17-6-18-41-27-13-11-25(12-14-27)31-34-33(21-24-7-2-1-3-8-24)30(42-31)28-10-5-4-9-26(28)22-36(32(33)39)23-29(38)35-15-19-40-20-16-35/h1-5,7-14,30,37H,6,15-23H2/t30-,33-/m1/s1
InChIKey	OHSHLNCGYOCRDO-LXANVCGNSA-N
XLogP	3.15
TPSA	100.90 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The IUPAC name of (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 23778371) is (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

What is the SMILES notation for (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The canonical SMILES for (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C(CN1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O)N1CCOCC1.

What is the InChIKey of (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The InChIKey is OHSHLNCGYOCRDO-LXANVCGNSA-N. The full InChI is InChI=1S/C33H35N3O6/c37-17-6-18-41-27-13-11-25(12-14-27)31-34-33(21-24-7-2-1-3-8-24)30(42-31)28-10-5-4-9-26(28)22-36(32(33)39)23-29(38)35-15-19-40-20-16-35/h1-5,7-14,30,37H,6,15-23H2/t30-,33-/m1/s1.

What are the key properties of (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

(3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 569.66 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,10bR)-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 23778371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).