(4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one

C17H21NO3 — CID 24805287

IUPAC(4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one
SMILESCCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O
InChIInChI=1S/C17H21NO3/c1-2-5-18-6-7-20-16-13-9-14-12(10-21-17(14)19)8-11(13)3-4-15(16)18/h8-9,15-16H,2-7,10H2,1H3/t15-,16-/m1/s1
InChIKeyPEJRVVYNELAPOR-HZPDHXFCSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds2

About (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one

(4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one (PubChem CID 24805287) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one.

Molecular Properties

Compound Name(4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one
PubChem CID24805287
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one
SMILESCCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O
InChIInChI=1S/C17H21NO3/c1-2-5-18-6-7-20-16-13-9-14-12(10-21-17(14)19)8-11(13)3-4-15(16)18/h8-9,15-16H,2-7,10H2,1H3/t15-,16-/m1/s1
InChIKeyPEJRVVYNELAPOR-HZPDHXFCSA-N
XLogP2.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one?
The IUPAC name of (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one (CID 24805287) is (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one.
What is the SMILES notation for (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one?
The canonical SMILES for (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one is CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O.
What is the InChIKey of (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one?
The InChIKey is PEJRVVYNELAPOR-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-5-18-6-7-20-16-13-9-14-12(10-21-17(14)19)8-11(13)3-4-15(16)18/h8-9,15-16H,2-7,10H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one?
(4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one has a molecular weight of 287.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bR)-4-propyl-3,4a,5,6,8,11b-hexahydro-2H-[2]benzofuro[5,6-h][1,4]benzoxazin-10-one is sourced from PubChem (CID 24805287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).