(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone

C25H31NO2 — CID 14571045

IUPAC(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone
SMILESCC1CCC2C(C1)OC(C(=O)c1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C25H31NO2/c1-18-14-15-21-22(16-18)28-24(23(27)20-12-8-5-9-13-20)26(25(21,2)3)17-19-10-6-4-7-11-19/h4-13,18,21-22,24H,14-17H2,1-3H3
InChIKeyVORZDQFWOQZUBD-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.31
Rot. Bonds4

About (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone

(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone (PubChem CID 14571045) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone
PubChem CID14571045
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone
SMILESCC1CCC2C(C1)OC(C(=O)c1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C25H31NO2/c1-18-14-15-21-22(16-18)28-24(23(27)20-12-8-5-9-13-20)26(25(21,2)3)17-19-10-6-4-7-11-19/h4-13,18,21-22,24H,14-17H2,1-3H3
InChIKeyVORZDQFWOQZUBD-UHFFFAOYSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone?
The IUPAC name of (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone (CID 14571045) is (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone.
What is the SMILES notation for (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone?
The canonical SMILES for (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone is CC1CCC2C(C1)OC(C(=O)c1ccccc1)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone?
The InChIKey is VORZDQFWOQZUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-18-14-15-21-22(16-18)28-24(23(27)20-12-8-5-9-13-20)26(25(21,2)3)17-19-10-6-4-7-11-19/h4-13,18,21-22,24H,14-17H2,1-3H3.
What are the key properties of (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone?
(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone has a molecular weight of 377.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone is sourced from PubChem (CID 14571045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).