6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine

C17H24N2O2 — CID 90447094

IUPAC6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine
SMILESc1cc2c(cc1CC1CC[C@H]3OCNCC3C1)CNCO2
InChIInChI=1S/C17H24N2O2/c1-3-16-14(8-18-10-20-16)6-12(1)5-13-2-4-17-15(7-13)9-19-11-21-17/h1,3,6,13,15,17-19H,2,4-5,7-11H2/t13?,15?,17-/m1/s1
InChIKeyKSALZIKLWWVWBP-PUJMQQBBSA-N
MW288.39 g/mol
LogP2.03
Rot. Bonds2

About 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine

6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine (PubChem CID 90447094) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine.

Molecular Properties

Compound Name6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine
PubChem CID90447094
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine
SMILESc1cc2c(cc1CC1CC[C@H]3OCNCC3C1)CNCO2
InChIInChI=1S/C17H24N2O2/c1-3-16-14(8-18-10-20-16)6-12(1)5-13-2-4-17-15(7-13)9-19-11-21-17/h1,3,6,13,15,17-19H,2,4-5,7-11H2/t13?,15?,17-/m1/s1
InChIKeyKSALZIKLWWVWBP-PUJMQQBBSA-N
XLogP2.03
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine?
The IUPAC name of 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine (CID 90447094) is 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine.
What is the SMILES notation for 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine?
The canonical SMILES for 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine is c1cc2c(cc1CC1CC[C@H]3OCNCC3C1)CNCO2.
What is the InChIKey of 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine?
The InChIKey is KSALZIKLWWVWBP-PUJMQQBBSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-16-14(8-18-10-20-16)6-12(1)5-13-2-4-17-15(7-13)9-19-11-21-17/h1,3,6,13,15,17-19H,2,4-5,7-11H2/t13?,15?,17-/m1/s1.
What are the key properties of 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine?
6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine has a molecular weight of 288.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-6-yl]methyl]-3,4-dihydro-2H-1,3-benzoxazine is sourced from PubChem (CID 90447094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).