8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C28H30N2O3 — CID 162799905

IUPAC8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)OC2CN(CCCc4ccccc4)CC2N(C)C3=O)c1
InChIInChI=1S/C28H30N2O3/c1-29-25-18-30(15-7-10-20-8-4-3-5-9-20)19-27(25)33-26-17-22(13-14-24(26)28(29)31)21-11-6-12-23(16-21)32-2/h3-6,8-9,11-14,16-17,25,27H,7,10,15,18-19H2,1-2H3
InChIKeyVTANEDZDTSWHJX-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.51
Rot. Bonds6

About 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 162799905) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID162799905
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)OC2CN(CCCc4ccccc4)CC2N(C)C3=O)c1
InChIInChI=1S/C28H30N2O3/c1-29-25-18-30(15-7-10-20-8-4-3-5-9-20)19-27(25)33-26-17-22(13-14-24(26)28(29)31)21-11-6-12-23(16-21)32-2/h3-6,8-9,11-14,16-17,25,27H,7,10,15,18-19H2,1-2H3
InChIKeyVTANEDZDTSWHJX-UHFFFAOYSA-N
XLogP4.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 162799905) is 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is COc1cccc(-c2ccc3c(c2)OC2CN(CCCc4ccccc4)CC2N(C)C3=O)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is VTANEDZDTSWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-29-25-18-30(15-7-10-20-8-4-3-5-9-20)19-27(25)33-26-17-22(13-14-24(26)28(29)31)21-11-6-12-23(16-21)32-2/h3-6,8-9,11-14,16-17,25,27H,7,10,15,18-19H2,1-2H3.
What are the key properties of 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 442.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 162799905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).