[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone

C18H25NO2 — CID 11022525

IUPAC[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)c1ccccc1)NC2(C)C
InChIInChI=1S/C18H25NO2/c1-12-9-10-14-15(11-12)21-17(19-18(14,2)3)16(20)13-7-5-4-6-8-13/h4-8,12,14-15,17,19H,9-11H2,1-3H3/t12-,14-,15-,17+/m1/s1
InChIKeyBAXJDAFEGJUYKF-MMTVNHQJSA-N
MW287.40 g/mol
LogP3.40
Rot. Bonds2

About [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone

[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone (PubChem CID 11022525) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone
PubChem CID11022525
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)c1ccccc1)NC2(C)C
InChIInChI=1S/C18H25NO2/c1-12-9-10-14-15(11-12)21-17(19-18(14,2)3)16(20)13-7-5-4-6-8-13/h4-8,12,14-15,17,19H,9-11H2,1-3H3/t12-,14-,15-,17+/m1/s1
InChIKeyBAXJDAFEGJUYKF-MMTVNHQJSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone (CID 11022525) is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)c1ccccc1)NC2(C)C.
What is the InChIKey of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The InChIKey is BAXJDAFEGJUYKF-MMTVNHQJSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-9-10-14-15(11-12)21-17(19-18(14,2)3)16(20)13-7-5-4-6-8-13/h4-8,12,14-15,17,19H,9-11H2,1-3H3/t12-,14-,15-,17+/m1/s1.
What are the key properties of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone?
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone has a molecular weight of 287.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone is sourced from PubChem (CID 11022525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).