(4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one

C21H29NO3 — CID 25173531

IUPAC(4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one
SMILESO=C1OC[C@@H]2CCCC[C@@H]2N1Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C21H29NO3/c23-21-22(20-9-5-4-6-17(20)15-24-21)14-16-10-12-19(13-11-16)25-18-7-2-1-3-8-18/h10-13,17-18,20H,1-9,14-15H2/t17-,20-/m0/s1
InChIKeyYPVOJMBREXUDIV-PXNSSMCTSA-N
MW343.47 g/mol
LogP4.91
Rot. Bonds4

About (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one

(4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one (PubChem CID 25173531) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one
PubChem CID25173531
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one
SMILESO=C1OC[C@@H]2CCCC[C@@H]2N1Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C21H29NO3/c23-21-22(20-9-5-4-6-17(20)15-24-21)14-16-10-12-19(13-11-16)25-18-7-2-1-3-8-18/h10-13,17-18,20H,1-9,14-15H2/t17-,20-/m0/s1
InChIKeyYPVOJMBREXUDIV-PXNSSMCTSA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one?
The IUPAC name of (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one (CID 25173531) is (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one?
The canonical SMILES for (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one is O=C1OC[C@@H]2CCCC[C@@H]2N1Cc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one?
The InChIKey is YPVOJMBREXUDIV-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H29NO3/c23-21-22(20-9-5-4-6-17(20)15-24-21)14-16-10-12-19(13-11-16)25-18-7-2-1-3-8-18/h10-13,17-18,20H,1-9,14-15H2/t17-,20-/m0/s1.
What are the key properties of (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one?
(4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one has a molecular weight of 343.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(4-cyclohexyloxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]oxazin-2-one is sourced from PubChem (CID 25173531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).