(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone

C29H28F3N3O5 — CID 98332165

IUPAC(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4ccc(OC)cc43)C[C@@H]2C)c1
InChIInChI=1S/C29H28F3N3O5/c1-17-16-34(9-10-35(17)28(36)18-11-21(38-3)14-22(12-18)39-4)27-23-15-20(37-2)6-8-25(23)40-26-7-5-19(29(30,31)32)13-24(26)33-27/h5-8,11-15,17H,9-10,16H2,1-4H3/t17-/m0/s1
InChIKeyDNWKGFVUCSYYGD-KRWDZBQOSA-N
MW555.55 g/mol
LogP5.76
Rot. Bonds4

About (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 98332165) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID98332165
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Name(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4ccc(OC)cc43)C[C@@H]2C)c1
InChIInChI=1S/C29H28F3N3O5/c1-17-16-34(9-10-35(17)28(36)18-11-21(38-3)14-22(12-18)39-4)27-23-15-20(37-2)6-8-25(23)40-26-7-5-19(29(30,31)32)13-24(26)33-27/h5-8,11-15,17H,9-10,16H2,1-4H3/t17-/m0/s1
InChIKeyDNWKGFVUCSYYGD-KRWDZBQOSA-N
XLogP5.76
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone (CID 98332165) is (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4ccc(OC)cc43)C[C@@H]2C)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is DNWKGFVUCSYYGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-17-16-34(9-10-35(17)28(36)18-11-21(38-3)14-22(12-18)39-4)27-23-15-20(37-2)6-8-25(23)40-26-7-5-19(29(30,31)32)13-24(26)33-27/h5-8,11-15,17H,9-10,16H2,1-4H3/t17-/m0/s1.
What are the key properties of (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 555.55 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 98332165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).